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COMGENEX-ZINC06689311

 MMsINC code: MMs01184422
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(Cc2c1cccc2)CC(=O)N(Cc1[nH]ccn1)CCCc1ccccc1
InChI:   InChI=1/C23H24N4O2/c28-22(17-27-15-19-10-4-5-11-20(19)23(27)29)26(16-21-24-12-13-25-21)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-13H,6,9,14-17H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=82.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.84908  SlogP: 3.55987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643192  Sterimol/B1: 2.96329  Sterimol/B2: 3.2086  Sterimol/B3: 4.15835
  Sterimol/B4: 10.9152  Sterimol/L: 17.814 
 
 Surface and Volume Properties
  Accessible surface: 694.051  Positive charged surface: 440.078  Negative charged surface: 253.973  Volume: 386.375
  Hydrophobic surface: 571.262  Hydrophilic surface: 122.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.