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NCID-ZINC01649001

 MMsINC code: MMs02289043
Type: Neutral
Formula: C8H18N2O
SMILES:   O=CNCCCN(CC)CC
InChI:   InChI=1/C8H18N2O/c1-3-10(4-2)7-5-6-9-8-11/h8H,3-7H2,1-2H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=5.94986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.41347  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848177  Sterimol/B1: 2.48749  Sterimol/B2: 2.76367  Sterimol/B3: 3.37073
  Sterimol/B4: 6.25422  Sterimol/L: 12.2994 
 
 Surface and Volume Properties
  Accessible surface: 401.689  Positive charged surface: 319.892  Negative charged surface: 81.7968  Volume: 179.25
  Hydrophobic surface: 267.555  Hydrophilic surface: 134.134
 
 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


MMs02289044
NCID-ZINC01649001