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COMGENEX-ZINC04358660

 MMsINC code: MMs01132553
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1cc(C(=O)NCCc2ccccc2)c(N(C)C)cc1)C1CC1c1ccccc1
InChI:   InChI=1/C27H29N3O2/c1-30(2)25-14-13-21(29-27(32)23-18-22(23)20-11-7-4-8-12-20)17-24(25)26(31)28-16-15-19-9-5-3-6-10-19/h3-14,17,22-23H,15-16,18H2,1-2H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.3009  SlogP: 4.46727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572289  Sterimol/B1: 2.15373  Sterimol/B2: 3.29048  Sterimol/B3: 5.02776
  Sterimol/B4: 10.7717  Sterimol/L: 20.9919 
 
 Surface and Volume Properties
  Accessible surface: 785.912  Positive charged surface: 513.857  Negative charged surface: 272.055  Volume: 441.625
  Hydrophobic surface: 692.882  Hydrophilic surface: 93.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.