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ASINEX-ZINC00419773

 MMsINC code: MMs00132932
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(Cc1ccncc1)C#N
InChI:   InChI=1/C18H19N3O/c1-13(2)15-3-5-17(6-4-15)21-18(22)16(12-19)11-14-7-9-20-10-8-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.79641  SlogP: 3.52595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412226  Sterimol/B1: 2.18215  Sterimol/B2: 3.17448  Sterimol/B3: 4.70075
  Sterimol/B4: 5.24173  Sterimol/L: 18.0172 
 
 Surface and Volume Properties
  Accessible surface: 572.31  Positive charged surface: 372.18  Negative charged surface: 200.131  Volume: 299.5
  Hydrophobic surface: 426.644  Hydrophilic surface: 145.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.