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PUBCHEM-ZINC02016842

 MMsINC code: MMs02852731
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)C1NC(CC1)C
InChI:   InChI=1/C13H16N2/c1-9-6-7-13(15-9)11-8-14-12-5-3-2-4-10(11)12/h2-5,8-9,13-15H,6-7H2,1H3/t9-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.29487  SlogP: 3.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04847  Sterimol/B1: 2.91409  Sterimol/B2: 3.14854  Sterimol/B3: 3.66083
  Sterimol/B4: 4.6674  Sterimol/L: 13.7206 
 
 Surface and Volume Properties
  Accessible surface: 420.229  Positive charged surface: 272.221  Negative charged surface: 143.595  Volume: 214
  Hydrophobic surface: 342.078  Hydrophilic surface: 78.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02852732
PUBCHEM-ZINC02016842