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ASINEX-ZINC04718975

 MMsINC code: MMs00364838
Type: Tautomer
Formula: C18H17N3
SMILES:   [nH]1cc(c2c1cccc2)C(N(Cc1ccccc1)C)C#N
InChI:   InChI=1/C18H17N3/c1-21(13-14-7-3-2-4-8-14)18(11-19)16-12-20-17-10-6-5-9-15(16)17/h2-10,12,18,20H,13H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.355 g/mol  logS: -3.6915  SlogP: 4.22648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777534  Sterimol/B1: 2.6695  Sterimol/B2: 3.69268  Sterimol/B3: 3.85432
  Sterimol/B4: 6.78495  Sterimol/L: 15.3618 
 
 Surface and Volume Properties
  Accessible surface: 515.775  Positive charged surface: 293.838  Negative charged surface: 217.506  Volume: 284.75
  Hydrophobic surface: 411.939  Hydrophilic surface: 103.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00364837
ASINEX-ZINC04718975