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PUBCHEM-ZINC05064183

 MMsINC code: MMs03195987
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(NC1CCCCC1)CN1CCCC1
InChI:   InChI=1/C12H22N2O/c15-12(10-14-8-4-5-9-14)13-11-6-2-1-3-7-11/h11H,1-10H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=33.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.68452  SlogP: 1.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823651  Sterimol/B1: 3.39343  Sterimol/B2: 3.43185  Sterimol/B3: 3.49778
  Sterimol/B4: 3.96435  Sterimol/L: 14.8241 
 
 Surface and Volume Properties
  Accessible surface: 464.146  Positive charged surface: 384.644  Negative charged surface: 79.5018  Volume: 227.375
  Hydrophobic surface: 423.938  Hydrophilic surface: 40.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03195988
PUBCHEM-ZINC05064183