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IBS-ZINC02263968

 MMsINC code: MMs01818334
Type: Neutral
Formula: C23H18N4O2
SMILES:   O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(c1C)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C23H18N4O2/c1-15-12-18(16(2)26(15)20-10-8-17(14-24)9-11-20)13-21-22(28)27(23(29)25-21)19-6-4-3-5-7-19/h3-13H,1-2H3,(H,25,29)/b21-13-

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Potential Energy
Epot(MMFF94)=115.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -5.33642  SlogP: 4.06312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200443  Sterimol/B1: 2.05298  Sterimol/B2: 2.38781  Sterimol/B3: 4.15055
  Sterimol/B4: 6.9805  Sterimol/L: 22.1447 
 
 Surface and Volume Properties
  Accessible surface: 657.631  Positive charged surface: 346.358  Negative charged surface: 311.273  Volume: 368.125
  Hydrophobic surface: 482.434  Hydrophilic surface: 175.197
 
 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.