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PUBCHEM-ZINC05378185

 MMsINC code: MMs03251194
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1nc(C)c(CCc2ccccc2)c1C
InChI:   InChI=1/C13H16N2/c1-10-13(11(2)15-14-10)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=38.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.62555  SlogP: 2.81168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044834  Sterimol/B1: 2.08776  Sterimol/B2: 2.51346  Sterimol/B3: 2.97811
  Sterimol/B4: 7.22405  Sterimol/L: 13.1259 
 
 Surface and Volume Properties
  Accessible surface: 433.237  Positive charged surface: 266.653  Negative charged surface: 166.584  Volume: 216.125
  Hydrophobic surface: 368.399  Hydrophilic surface: 64.838
 
 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: no related molecules available.