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NCID-ZINC01653308

 MMsINC code: MMs02292344
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0643 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: 0.0827749  Sterimol/B1: 2.35318  Sterimol/B2: 3.44222  Sterimol/B3: 4.31995
  Sterimol/B4: 8.59112  Sterimol/L: 14.8406 
 
 Surface and Volume Properties
  Accessible surface: 530.693  Positive charged surface: 435.74  Negative charged surface: 94.9526  Volume: 265.375
  Hydrophobic surface: 322.473  Hydrophilic surface: 208.22
 
 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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MMs02292343
NCID-ZINC01653308