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COMGENEX-ZINC04406596

 MMsINC code: MMs01136512
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CCCC)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C24H34N4O2/c1-4-6-16-27(24(30)25-22-12-8-7-10-19(22)5-2)18-23(29)28(20-13-14-20)17-21-11-9-15-26(21)3/h7-12,15,20H,4-6,13-14,16-18H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.9191  SlogP: 5.03827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130819  Sterimol/B1: 2.1563  Sterimol/B2: 4.4319  Sterimol/B3: 4.54102
  Sterimol/B4: 11.1693  Sterimol/L: 15.475 
 
 Surface and Volume Properties
  Accessible surface: 711.625  Positive charged surface: 486.099  Negative charged surface: 225.526  Volume: 434.125
  Hydrophobic surface: 576.765  Hydrophilic surface: 134.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.