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NCID-ZINC01717680

 MMsINC code: MMs02343106
Type: Ionized
Formula: C10H23N2O+
SMILES:   OCC(CN(C)C)C1[NH2+]CCCC1
InChI:   InChI=1/C10H22N2O/c1-12(2)7-9(8-13)10-5-3-4-6-11-10/h9-11,13H,3-8H2,1-2H3/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=5.12715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: 0.14108  SlogP: -0.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182443  Sterimol/B1: 2.24884  Sterimol/B2: 3.18817  Sterimol/B3: 4.80918
  Sterimol/B4: 6.66907  Sterimol/L: 10.9014 
 
 Surface and Volume Properties
  Accessible surface: 411.875  Positive charged surface: 378.544  Negative charged surface: 33.3314  Volume: 211.625
  Hydrophobic surface: 350.764  Hydrophilic surface: 61.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02343105
NCID-ZINC01717680