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PUBCHEM-ZINC05986004

 MMsINC code: MMs03478137
Type: Neutral
Formula: C23H27N3O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,19-20,24,27H,12-15H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.25275  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148667  Sterimol/B1: 2.37369  Sterimol/B2: 3.18773  Sterimol/B3: 4.69307
  Sterimol/B4: 10.6137  Sterimol/L: 15.9616 
 
 Surface and Volume Properties
  Accessible surface: 652.288  Positive charged surface: 476.845  Negative charged surface: 175.443  Volume: 398.375
  Hydrophobic surface: 481.757  Hydrophilic surface: 170.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03478138
PUBCHEM-ZINC05986004