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PUBCHEM-ZINC05408347

 MMsINC code: MMs03258893
Type: Neutral
Formula: C26H32N2O3
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H32N2O3/c1-5-27(6-2)16-7-17-28-23(20-12-8-18(3)9-13-20)22(25(30)26(28)31)24(29)21-14-10-19(4)11-15-21/h8-15,22-23H,5-7,16-17H2,1-4H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.46286  SlogP: 4.08234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945689  Sterimol/B1: 2.35691  Sterimol/B2: 3.92991  Sterimol/B3: 5.2602
  Sterimol/B4: 11.606  Sterimol/L: 18.3007 
 
 Surface and Volume Properties
  Accessible surface: 762.863  Positive charged surface: 475.023  Negative charged surface: 287.839  Volume: 433.75
  Hydrophobic surface: 624.962  Hydrophilic surface: 137.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03258897
PUBCHEM-ZINC05408347


MMs03258899
PUBCHEM-ZINC05408347


MMs03258900
PUBCHEM-ZINC05408347


MMs03258894
PUBCHEM-ZINC05408347


MMs03258896
PUBCHEM-ZINC05408347


MMs03258898
PUBCHEM-ZINC05408347


MMs03258895
PUBCHEM-ZINC05408347