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NCID-ZINC05845925

 MMsINC code: MMs02506660
Type: Neutral
Formula: C24H19N3O2
SMILES:   Oc1cc(ccc1)C1=NC(Cc2ccccc2)C(=O)N(c2c1cccc2)CC#N
InChI:   InChI=1/C24H19N3O2/c25-13-14-27-22-12-5-4-11-20(22)23(18-9-6-10-19(28)16-18)26-21(24(27)29)15-17-7-2-1-3-8-17/h1-12,16,21,28H,14-15H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=155.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -5.64219  SlogP: 3.71105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296816  Sterimol/B1: 2.57338  Sterimol/B2: 4.42814  Sterimol/B3: 5.32448
  Sterimol/B4: 10.9586  Sterimol/L: 14.2324 
 
 Surface and Volume Properties
  Accessible surface: 610.861  Positive charged surface: 336.399  Negative charged surface: 274.462  Volume: 367.375
  Hydrophobic surface: 444.556  Hydrophilic surface: 166.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.