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PUBCHEM-ZINC02002731

 MMsINC code: MMs02844529
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CC1
InChI:   InChI=1/C13H16N2/c1-2-4-13-12(3-1)10(9-15-13)7-8-14-11-5-6-11/h1-4,9,11,14-15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.02913  SlogP: 2.46237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555707  Sterimol/B1: 2.54925  Sterimol/B2: 3.14002  Sterimol/B3: 3.16533
  Sterimol/B4: 6.64905  Sterimol/L: 13.7325 
 
 Surface and Volume Properties
  Accessible surface: 456.696  Positive charged surface: 297.408  Negative charged surface: 154.569  Volume: 219.75
  Hydrophobic surface: 348.942  Hydrophilic surface: 107.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02844530
PUBCHEM-ZINC02002731