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ASINEX-ZINC00419804

 MMsINC code: MMs00132946
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(CC)c1ccc(cc1)CC(C(=O)Nc1nc(ccc1)C)C#N
InChI:   InChI=1/C18H19N3O2/c1-3-23-16-9-7-14(8-10-16)11-15(12-19)18(22)21-17-6-4-5-13(2)20-17/h4-10,15H,3,11H2,1-2H3,(H,20,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.29429  SlogP: 3.10967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04652  Sterimol/B1: 2.4711  Sterimol/B2: 4.12536  Sterimol/B3: 4.39291
  Sterimol/B4: 4.94837  Sterimol/L: 19.2867 
 
 Surface and Volume Properties
  Accessible surface: 597.882  Positive charged surface: 367.913  Negative charged surface: 229.969  Volume: 311.25
  Hydrophobic surface: 461.573  Hydrophilic surface: 136.309
 
 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.