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BACHEM-ZINC04899796

 MMsINC code: MMs00485344
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(NCC)C1NCCC1
InChI:   InChI=1/C7H14N2O/c1-2-8-7(10)6-4-3-5-9-6/h6,9H,2-5H2,1H3,(H,8,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.40964  SlogP: -0.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805695  Sterimol/B1: 2.64061  Sterimol/B2: 2.99717  Sterimol/B3: 3.25548
  Sterimol/B4: 3.76723  Sterimol/L: 11.9038 
 
 Surface and Volume Properties
  Accessible surface: 355.598  Positive charged surface: 281.815  Negative charged surface: 73.7828  Volume: 151.625
  Hydrophobic surface: 260.482  Hydrophilic surface: 95.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485345
BACHEM-ZINC04899796