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PUBCHEM-ZINC01996831

 MMsINC code: MMs02839698
Type: Neutral
Formula: C17H18N2
SMILES:   N(Cc1ccccc1)(Cc1ccccc1)CCC#N
InChI:   InChI=1/C17H18N2/c18-12-7-13-19(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.28352  SlogP: 4.13528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175649  Sterimol/B1: 2.6571  Sterimol/B2: 3.16585  Sterimol/B3: 4.34721
  Sterimol/B4: 8.75736  Sterimol/L: 13.1711 
 
 Surface and Volume Properties
  Accessible surface: 510.676  Positive charged surface: 302.491  Negative charged surface: 208.184  Volume: 274.5
  Hydrophobic surface: 419.187  Hydrophilic surface: 91.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02839699
PUBCHEM-ZINC01996831