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NCID-ZINC01679456

 MMsINC code: MMs02314032
Type: Neutral
Formula: C17H17N3O
SMILES:   Oc1ccc2c(cccc2)c1CN(CCC#N)CCC#N
InChI:   InChI=1/C17H17N3O/c18-9-3-11-20(12-4-10-19)13-16-15-6-2-1-5-14(15)7-8-17(16)21/h1-2,5-8,21H,3-4,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.29084  SlogP: 3.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155638  Sterimol/B1: 2.65607  Sterimol/B2: 4.78682  Sterimol/B3: 4.94593
  Sterimol/B4: 6.34429  Sterimol/L: 14.5768 
 
 Surface and Volume Properties
  Accessible surface: 521.862  Positive charged surface: 308.87  Negative charged surface: 205.904  Volume: 282.75
  Hydrophobic surface: 318.716  Hydrophilic surface: 203.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02314033
NCID-ZINC01679456