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PUBCHEM-ZINC05763209

 MMsINC code: MMs03376471
Type: Neutral
Formula: C14H16N2
SMILES:   NCc1cc(ccc1)-c1ccc(cc1)CN
InChI:   InChI=1/C14H16N2/c15-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-16/h1-8H,9-10,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -3.1411  SlogP: 2.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312464  Sterimol/B1: 2.50562  Sterimol/B2: 2.82348  Sterimol/B3: 3.00353
  Sterimol/B4: 5.98282  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 460.306  Positive charged surface: 293.863  Negative charged surface: 155.371  Volume: 228.25
  Hydrophobic surface: 313.688  Hydrophilic surface: 146.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03376472
PUBCHEM-ZINC05763209