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ASINEX-ZINC04075263

 MMsINC code: MMs00302051
Type: Neutral
Formula: C16H17N3O2
SMILES:   O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C#N
InChI:   InChI=1/C16H17N3O2/c17-8-12-10-19(15-6-2-1-5-14(12)15)11-16(20)18-9-13-4-3-7-21-13/h1-2,5-6,10,13H,3-4,7,9,11H2,(H,18,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -2.78731  SlogP: 2.07458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543624  Sterimol/B1: 2.9874  Sterimol/B2: 3.00154  Sterimol/B3: 3.93547
  Sterimol/B4: 7.31525  Sterimol/L: 16.3628 
 
 Surface and Volume Properties
  Accessible surface: 551.243  Positive charged surface: 360.143  Negative charged surface: 185.257  Volume: 278.125
  Hydrophobic surface: 408.406  Hydrophilic surface: 142.837
 
 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.