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COMGENEX-ZINC06689244

 MMsINC code: MMs01184348
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CCN(C(=O)C1CCC1)Cc1nccn1Cc1cc(ccc1)C)C
InChI:   InChI=1/C20H27N3O2/c1-16-5-3-6-17(13-16)14-22-10-9-21-19(22)15-23(11-12-25-2)20(24)18-7-4-8-18/h3,5-6,9-10,13,18H,4,7-8,11-12,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.96361  SlogP: 3.54772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859807  Sterimol/B1: 2.31556  Sterimol/B2: 4.93316  Sterimol/B3: 5.27632
  Sterimol/B4: 5.71293  Sterimol/L: 17.1948 
 
 Surface and Volume Properties
  Accessible surface: 613.885  Positive charged surface: 372.894  Negative charged surface: 110.884  Volume: 353.625
  Hydrophobic surface: 570.421  Hydrophilic surface: 43.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.