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COMGENEX-ZINC06690801

 MMsINC code: MMs01186338
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1ccccc1C)C1CCCC1
InChI:   InChI=1/C22H29N3O/c1-17-6-2-3-9-20(17)15-24-13-12-23-21(24)16-25(14-18-10-11-18)22(26)19-7-4-5-8-19/h2-3,6,9,12-13,18-19H,4-5,7-8,10-11,14-16H2,1H3

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Potential Energy
Epot(MMFF94)=82.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -3.9649  SlogP: 4.70142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171411  Sterimol/B1: 4.1332  Sterimol/B2: 4.45635  Sterimol/B3: 6.4047
  Sterimol/B4: 6.60849  Sterimol/L: 15.4432 
 
 Surface and Volume Properties
  Accessible surface: 621.895  Positive charged surface: 431.711  Negative charged surface: 190.185  Volume: 371.25
  Hydrophobic surface: 541.99  Hydrophilic surface: 79.905
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.