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NCID-ZINC01746981

 MMsINC code: MMs02360992
Type: Ionized
Formula: C9H22N3O+
SMILES:   OC1CCC[NH+](C1)CCNN(C)C
InChI:   InChI=1/C9H21N3O/c1-11(2)10-5-7-12-6-3-4-9(13)8-12/h9-10,13H,3-8H2,1-2H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.295 g/mol  logS: 0.82788  SlogP: -1.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059077  Sterimol/B1: 2.5059  Sterimol/B2: 2.85039  Sterimol/B3: 3.69997
  Sterimol/B4: 4.89924  Sterimol/L: 13.899 
 
 Surface and Volume Properties
  Accessible surface: 440.327  Positive charged surface: 400.108  Negative charged surface: 40.2184  Volume: 210
  Hydrophobic surface: 350.559  Hydrophilic surface: 89.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02360991
NCID-ZINC01746981