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COMGENEX-ZINC06728199

 MMsINC code: MMs01196299
Type: Neutral
Formula: C24H32N4O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)C1CCCCCC1
InChI:   InChI=1/C24H32N4O/c1-18-15-21(27(2)26-18)17-28(24(29)19-9-5-3-4-6-10-19)14-13-20-16-25-23-12-8-7-11-22(20)23/h7-8,11-12,15-16,19,25H,3-6,9-10,13-14,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -4.71039  SlogP: 5.37709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704064  Sterimol/B1: 2.12227  Sterimol/B2: 2.17564  Sterimol/B3: 4.609
  Sterimol/B4: 9.98786  Sterimol/L: 17.4386 
 
 Surface and Volume Properties
  Accessible surface: 652.905  Positive charged surface: 438.848  Negative charged surface: 209.504  Volume: 405.75
  Hydrophobic surface: 556.105  Hydrophilic surface: 96.8
 
 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.