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PUBCHEM-ZINC06139188

 MMsINC code: MMs03561337
Type: Ionized
Formula: C9H21N2O+
SMILES:   O1CCNCC1C[NH+](CC)CC
InChI:   InChI=1/C9H20N2O/c1-3-11(4-2)8-9-7-10-5-6-12-9/h9-10H,3-8H2,1-2H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -0.17688  SlogP: -1.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172042  Sterimol/B1: 2.17066  Sterimol/B2: 2.86993  Sterimol/B3: 4.03175
  Sterimol/B4: 5.72351  Sterimol/L: 11.3707 
 
 Surface and Volume Properties
  Accessible surface: 405.115  Positive charged surface: 352.682  Negative charged surface: 52.4338  Volume: 197.875
  Hydrophobic surface: 315.613  Hydrophilic surface: 89.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03561336
PUBCHEM-ZINC06139188