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PUBCHEM-ZINC01638132

 MMsINC code: MMs02817281
Type: Neutral
Formula: C18H16N2
SMILES:   [nH]1cc(c2c1cccc2)CCn1c2c(cccc2)cc1
InChI:   InChI=1/C18H16N2/c1-4-8-18-14(5-1)9-11-20(18)12-10-15-13-19-17-7-3-2-6-16(15)17/h1-9,11,13,19H,10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.34 g/mol  logS: -3.68806  SlogP: 4.63167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221901  Sterimol/B1: 2.49422  Sterimol/B2: 2.95601  Sterimol/B3: 2.95602
  Sterimol/B4: 6.5952  Sterimol/L: 14.9617 
 
 Surface and Volume Properties
  Accessible surface: 504.67  Positive charged surface: 280.443  Negative charged surface: 214.594  Volume: 271.375
  Hydrophobic surface: 441.064  Hydrophilic surface: 63.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs02817282
PUBCHEM-ZINC01638132