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COMGENEX-ZINC04875251

 MMsINC code: MMs01165034
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(N(Cc1ccccc1)Cc1n(ccc1)Cc1ccccc1C)CN(C(=O)C)C1CC1
InChI:   InChI=1/C27H31N3O2/c1-21-9-6-7-12-24(21)18-28-16-8-13-26(28)19-29(17-23-10-4-3-5-11-23)27(32)20-30(22(2)31)25-14-15-25/h3-13,16,25H,14-15,17-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -4.55121  SlogP: 5.18372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15123  Sterimol/B1: 3.90785  Sterimol/B2: 4.42897  Sterimol/B3: 5.08676
  Sterimol/B4: 9.82423  Sterimol/L: 16.2134 
 
 Surface and Volume Properties
  Accessible surface: 717.223  Positive charged surface: 425.613  Negative charged surface: 291.61  Volume: 444
  Hydrophobic surface: 612.564  Hydrophilic surface: 104.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.