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NCID-ZINC05389976

 MMsINC code: MMs02458110
Type: Neutral
Formula: C20H18N4
SMILES:   Nc1ccc(cc1)C(C#N)(c1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C20H18N4/c21-13-20(14-1-7-17(22)8-2-14,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,22-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.24484  SlogP: 3.29118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238826  Sterimol/B1: 4.49238  Sterimol/B2: 4.96739  Sterimol/B3: 4.98823
  Sterimol/B4: 8.24416  Sterimol/L: 12.961 
 
 Surface and Volume Properties
  Accessible surface: 559.463  Positive charged surface: 339.045  Negative charged surface: 220.418  Volume: 311.875
  Hydrophobic surface: 327.848  Hydrophilic surface: 231.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.