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COMGENEX-ZINC06677682

 MMsINC code: MMs01180182
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(Cc2c1cccc2)CC(=O)N(Cc1nccn1C)CCCc1ccccc1
InChI:   InChI=1/C24H26N4O2/c1-26-15-13-25-22(26)17-27(14-7-10-19-8-3-2-4-9-19)23(29)18-28-16-20-11-5-6-12-21(20)24(28)30/h2-6,8-9,11-13,15H,7,10,14,16-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.74309  SlogP: 3.92947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134342  Sterimol/B1: 2.06457  Sterimol/B2: 4.11082  Sterimol/B3: 5.43119
  Sterimol/B4: 9.31804  Sterimol/L: 17.5384 
 
 Surface and Volume Properties
  Accessible surface: 689.432  Positive charged surface: 455.014  Negative charged surface: 234.418  Volume: 403.125
  Hydrophobic surface: 592.735  Hydrophilic surface: 96.697
 
 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.