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ASINEX-ZINC00419798

 MMsINC code: MMs00132943
Type: Neutral
Formula: C17H17N3O2
SMILES:   O(C)c1ccc(cc1)CC(C(=O)Nc1nc(ccc1)C)C#N
InChI:   InChI=1/C17H17N3O2/c1-12-4-3-5-16(19-12)20-17(21)14(11-18)10-13-6-8-15(22-2)9-7-13/h3-9,14H,10H2,1-2H3,(H,19,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -2.96708  SlogP: 2.71957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507679  Sterimol/B1: 2.00216  Sterimol/B2: 3.30841  Sterimol/B3: 3.84878
  Sterimol/B4: 6.50682  Sterimol/L: 18.4389 
 
 Surface and Volume Properties
  Accessible surface: 564.502  Positive charged surface: 358.65  Negative charged surface: 205.853  Volume: 291.25
  Hydrophobic surface: 448.574  Hydrophilic surface: 115.928
 
 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.