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PUBCHEM-ZINC03162974

 MMsINC code: MMs03003719
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(NC1CCCCC1)NCCCCC
InChI:   InChI=1/C12H24N2O/c1-2-3-7-10-13-12(15)14-11-8-5-4-6-9-11/h11H,2-10H2,1H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-22.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -2.63489  SlogP: 2.8085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328324  Sterimol/B1: 2.97527  Sterimol/B2: 3.27502  Sterimol/B3: 3.461
  Sterimol/B4: 3.98622  Sterimol/L: 17.5203 
 
 Surface and Volume Properties
  Accessible surface: 495.171  Positive charged surface: 398.407  Negative charged surface: 96.7632  Volume: 236.25
  Hydrophobic surface: 408.959  Hydrophilic surface: 86.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.