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PUBCHEM-ZINC05849052

 MMsINC code: MMs03415636
Type: Neutral
Formula: C12H22N2
SMILES:   N1C2C(CCC3C2NCCC3)CCC1
InChI:   InChI=1/C12H22N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h9-14H,1-8H2/t9-,10+,11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -0.93422  SlogP: 1.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283246  Sterimol/B1: 2.46256  Sterimol/B2: 3.54685  Sterimol/B3: 4.4463
  Sterimol/B4: 4.93008  Sterimol/L: 10.5284 
 
 Surface and Volume Properties
  Accessible surface: 383.675  Positive charged surface: 333.915  Negative charged surface: 49.7594  Volume: 210.125
  Hydrophobic surface: 354.145  Hydrophilic surface: 29.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03415637
PUBCHEM-ZINC05849052