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PUBCHEM-ZINC03136404

 MMsINC code: MMs03000028
Type: Neutral
Formula: C14H14N2
SMILES:   NN1C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14N2/c15-16-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15H2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.28 g/mol  logS: -3.02205  SlogP: 2.8493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460088  Sterimol/B1: 2.95232  Sterimol/B2: 3.27039  Sterimol/B3: 3.87172
  Sterimol/B4: 4.91653  Sterimol/L: 14.0942 
 
 Surface and Volume Properties
  Accessible surface: 439.352  Positive charged surface: 265.885  Negative charged surface: 173.467  Volume: 224
  Hydrophobic surface: 383.331  Hydrophilic surface: 56.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.