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NCID-ZINC04897003

 MMsINC code: MMs02414023
Type: Neutral
Formula: C7H14N2O
SMILES:   O=CN1CC(NCC1C)C
InChI:   InChI=1/C7H14N2O/c1-6-4-9(5-10)7(2)3-8-6/h5-8H,3-4H2,1-2H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.1236  SlogP: -0.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291681  Sterimol/B1: 2.04061  Sterimol/B2: 2.82589  Sterimol/B3: 4.64859
  Sterimol/B4: 5.8648  Sterimol/L: 8.96824 
 
 Surface and Volume Properties
  Accessible surface: 331.14  Positive charged surface: 255.984  Negative charged surface: 75.1557  Volume: 151.875
  Hydrophobic surface: 210.788  Hydrophilic surface: 120.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02414024
NCID-ZINC04897003