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NCID-ZINC01653311

 MMsINC code: MMs02292350
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)=34.934 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: 0.0446461  Sterimol/B1: 2.44966  Sterimol/B2: 3.00413  Sterimol/B3: 3.58209
  Sterimol/B4: 8.15763  Sterimol/L: 15.8504 
 
 Surface and Volume Properties
  Accessible surface: 524.641  Positive charged surface: 423.375  Negative charged surface: 101.267  Volume: 266.5
  Hydrophobic surface: 320.155  Hydrophilic surface: 204.486
 
 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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Parent related molecule:


MMs02292349
NCID-ZINC01653311