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CHEMDIV-ZINC06750037

 MMsINC code: MMs01012810
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC(=O)N1CCN(CC1)C)c1ccccc1C#N
InChI:   InChI=1/C14H17N3O2/c1-16-6-8-17(9-7-16)14(18)11-19-13-5-3-2-4-12(13)10-15/h2-5H,6-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.8995  SlogP: 0.711084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356486  Sterimol/B1: 2.55456  Sterimol/B2: 3.49275  Sterimol/B3: 3.99513
  Sterimol/B4: 6.30542  Sterimol/L: 15.6256 
 
 Surface and Volume Properties
  Accessible surface: 503.251  Positive charged surface: 360.58  Negative charged surface: 142.671  Volume: 256
  Hydrophobic surface: 388.768  Hydrophilic surface: 114.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01012811
CHEMDIV-ZINC06750037