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NCID-ZINC01653310

 MMsINC code: MMs02292348
Type: Ionized
Formula: C12H26N3O2+
SMILES:   O=C(NC(C(C)C)C=O)C(NC)CCCC[NH3+]
InChI:   InChI=1/C12H25N3O2/c1-9(2)11(8-16)15-12(17)10(14-3)6-4-5-7-13/h8-11,14H,4-7,13H2,1-3H3,(H,15,17)/p+1/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=35.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -0.56563  SlogP: -0.6737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787062  Sterimol/B1: 2.21099  Sterimol/B2: 2.87042  Sterimol/B3: 5.33627
  Sterimol/B4: 7.57679  Sterimol/L: 15.7343 
 
 Surface and Volume Properties
  Accessible surface: 536.279  Positive charged surface: 436.985  Negative charged surface: 99.2932  Volume: 266.75
  Hydrophobic surface: 331.568  Hydrophilic surface: 204.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02292347
NCID-ZINC01653310