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PUBCHEM-ZINC05139162

 MMsINC code: MMs03211157
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8927 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: 0.173505  Sterimol/B1: 2.37273  Sterimol/B2: 3.42979  Sterimol/B3: 3.68827
  Sterimol/B4: 7.25988  Sterimol/L: 11.8658 
 
 Surface and Volume Properties
  Accessible surface: 419.899  Positive charged surface: 328.084  Negative charged surface: 91.8148  Volume: 213
  Hydrophobic surface: 380.207  Hydrophilic surface: 39.692
 
 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


MMs03211158
PUBCHEM-ZINC05139162