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PUBCHEM-ZINC05420951

 MMsINC code: MMs03264072
Type: Neutral
Formula: C12H18N2
SMILES:   n1cc(ccc1)CCN1CCCCC1
InChI:   InChI=1/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -0.81381  SlogP: 2.10997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763776  Sterimol/B1: 2.53736  Sterimol/B2: 2.91353  Sterimol/B3: 3.95645
  Sterimol/B4: 4.49786  Sterimol/L: 14.1612 
 
 Surface and Volume Properties
  Accessible surface: 429.011  Positive charged surface: 345.627  Negative charged surface: 83.3841  Volume: 210.875
  Hydrophobic surface: 411.584  Hydrophilic surface: 17.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03264073
PUBCHEM-ZINC05420951