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PUBCHEM-ZINC02586613

 MMsINC code: MMs02905091
Type: Neutral
Formula: C8H18N2O
SMILES:   O1C(CNCC1C)CNCC
InChI:   InChI=1/C8H18N2O/c1-3-9-5-8-6-10-4-7(2)11-8/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=34.8327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.07032  SlogP: -0.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735641  Sterimol/B1: 2.77093  Sterimol/B2: 3.08276  Sterimol/B3: 3.57977
  Sterimol/B4: 5.1452  Sterimol/L: 12.3557 
 
 Surface and Volume Properties
  Accessible surface: 397.48  Positive charged surface: 336.213  Negative charged surface: 61.2673  Volume: 174.75
  Hydrophobic surface: 296.486  Hydrophilic surface: 100.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02905092
PUBCHEM-ZINC02586613