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PUBCHEM-ZINC00156494

 MMsINC code: MMs02635920
Type: Neutral
Formula: C12H18N2
SMILES:   N1CCN(CC1)c1ccc(cc1)CC
InChI:   InChI=1/C12H18N2/c1-2-11-3-5-12(6-4-11)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -2.21721  SlogP: 1.65857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060683  Sterimol/B1: 2.21701  Sterimol/B2: 3.41627  Sterimol/B3: 3.82125
  Sterimol/B4: 3.83735  Sterimol/L: 13.6693 
 
 Surface and Volume Properties
  Accessible surface: 421.912  Positive charged surface: 324.344  Negative charged surface: 97.5675  Volume: 209.625
  Hydrophobic surface: 354.185  Hydrophilic surface: 67.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02635921
PUBCHEM-ZINC00156494