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PUBCHEM-ZINC05408347

 MMsINC code: MMs03258895
Type: Tautomer
Formula: C26H32N2O3
SMILES:   O=C1/C(=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/h8-15,23,29H,5-7,16-17H2,1-4H3/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.56452  SlogP: 4.55254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812651  Sterimol/B1: 2.47439  Sterimol/B2: 3.65605  Sterimol/B3: 4.70101
  Sterimol/B4: 11.3918  Sterimol/L: 18.9919 
 
 Surface and Volume Properties
  Accessible surface: 753.997  Positive charged surface: 498.995  Negative charged surface: 255.003  Volume: 432
  Hydrophobic surface: 617.787  Hydrophilic surface: 136.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03258893
PUBCHEM-ZINC05408347