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AURORAFEINCHEMIE-ZINC00155130

 MMsINC code: MMs00446008
Type: Neutral
Formula: C14H16N2
SMILES:   NC(C(N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.50906  SlogP: 2.5774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078493  Sterimol/B1: 3.363  Sterimol/B2: 3.55575  Sterimol/B3: 3.60248
  Sterimol/B4: 3.74965  Sterimol/L: 14.2454 
 
 Surface and Volume Properties
  Accessible surface: 444.994  Positive charged surface: 264.482  Negative charged surface: 180.513  Volume: 225.625
  Hydrophobic surface: 359.432  Hydrophilic surface: 85.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00446009
AURORAFEINCHEMIE-ZINC00155130