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PUBCHEM-ZINC05139160

 MMsINC code: MMs03211153
Type: Neutral
Formula: C12H18N2
SMILES:   n1cc(ccc1)C1N(CCC1)CCC
InChI:   InChI=1/C12H18N2/c1-2-8-14-9-4-6-12(14)11-5-3-7-13-10-11/h3,5,7,10,12H,2,4,6,8-9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.07955  SlogP: 2.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168536  Sterimol/B1: 2.30148  Sterimol/B2: 3.25728  Sterimol/B3: 3.77223
  Sterimol/B4: 7.31032  Sterimol/L: 11.7903 
 
 Surface and Volume Properties
  Accessible surface: 422.578  Positive charged surface: 328.52  Negative charged surface: 94.0577  Volume: 212.375
  Hydrophobic surface: 382.888  Hydrophilic surface: 39.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03211154
PUBCHEM-ZINC05139160