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PUBCHEM-ZINC01999165

 MMsINC code: MMs02841646
Type: Neutral
Formula: C13H16N2
SMILES:   n1(cc(c2c1cccc2)C1NCCC1)C
InChI:   InChI=1/C13H16N2/c1-15-9-11(12-6-4-8-14-12)10-5-2-3-7-13(10)15/h2-3,5,7,9,12,14H,4,6,8H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.86167  SlogP: 3.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720836  Sterimol/B1: 2.25497  Sterimol/B2: 2.95064  Sterimol/B3: 3.32639
  Sterimol/B4: 7.74007  Sterimol/L: 12.1444 
 
 Surface and Volume Properties
  Accessible surface: 422.917  Positive charged surface: 302.077  Negative charged surface: 116.661  Volume: 216
  Hydrophobic surface: 391.062  Hydrophilic surface: 31.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02841647
PUBCHEM-ZINC01999165