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PUBCHEM-ZINC06399577

 MMsINC code: MMs03707271
Type: Neutral
Formula: C16H18N4
SMILES:   n1c(C)c(C)c(-c2ccc(N(C)C)cc2)c(C#N)c1N
InChI:   InChI=1/C16H18N4/c1-10-11(2)19-16(18)14(9-17)15(10)12-5-7-13(8-6-12)20(3)4/h5-8H,1-4H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.33746  SlogP: 2.88532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774894  Sterimol/B1: 2.28023  Sterimol/B2: 3.04925  Sterimol/B3: 3.86918
  Sterimol/B4: 7.77479  Sterimol/L: 14.3916 
 
 Surface and Volume Properties
  Accessible surface: 509.593  Positive charged surface: 362.647  Negative charged surface: 145.26  Volume: 274.625
  Hydrophobic surface: 373.224  Hydrophilic surface: 136.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.