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PUBCHEM-ZINC02018766

 MMsINC code: MMs02854387
Type: Neutral
Formula: C12H16N2
SMILES:   [nH]1cc(c2c1cccc2)CCC(N)C
InChI:   InChI=1/C12H16N2/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7,13H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.93015  SlogP: 2.44767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771547  Sterimol/B1: 2.08386  Sterimol/B2: 4.19174  Sterimol/B3: 4.47045
  Sterimol/B4: 4.73011  Sterimol/L: 12.9128 
 
 Surface and Volume Properties
  Accessible surface: 419.926  Positive charged surface: 278.427  Negative charged surface: 137.105  Volume: 205.375
  Hydrophobic surface: 302.273  Hydrophilic surface: 117.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02854388
PUBCHEM-ZINC02018766