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COMGENEX-ZINC00739937

 MMsINC code: MMs01126289
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(N(CC)C(=O)Nc1ccccc1C)C
InChI:   InChI=1/C23H28N4O2/c1-5-15-27-21(24-20-14-10-8-12-18(20)22(27)28)17(4)26(6-2)23(29)25-19-13-9-7-11-16(19)3/h7-14,17H,5-6,15H2,1-4H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.16099  SlogP: 4.83332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23442  Sterimol/B1: 2.0298  Sterimol/B2: 3.69346  Sterimol/B3: 5.60391
  Sterimol/B4: 10.4872  Sterimol/L: 15.755 
 
 Surface and Volume Properties
  Accessible surface: 675.648  Positive charged surface: 413.977  Negative charged surface: 261.671  Volume: 396.125
  Hydrophobic surface: 570.536  Hydrophilic surface: 105.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.