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CHEMDIV-ZINC06939767

 MMsINC code: MMs01065780
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(C)c1cc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccc(cc2)C)C)ccc1
InChI:   InChI=1/C24H22N4O2/c1-16-9-11-21(12-10-16)28-24(27-13-4-5-14-27)22(17(2)26-28)23(30)25-20-8-6-7-19(15-20)18(3)29/h4-15H,1-3H3,(H,25,30)

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Potential Energy
Epot(MMFF94)=123.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.08071  SlogP: 4.73474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502346  Sterimol/B1: 3.44556  Sterimol/B2: 3.95039  Sterimol/B3: 4.19534
  Sterimol/B4: 7.37914  Sterimol/L: 18.7766 
 
 Surface and Volume Properties
  Accessible surface: 682.397  Positive charged surface: 380.27  Negative charged surface: 302.127  Volume: 390.375
  Hydrophobic surface: 575.918  Hydrophilic surface: 106.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.