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ASINEX-ZINC01810847

 MMsINC code: MMs00258257
Type: Ionized
Formula: C12H24N3O2+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)C(=O)NC
InChI:   InChI=1/C12H23N3O2/c1-11(2)6-8(7-12(3,4)15-11)14-10(17)9(16)13-5/h8,15H,6-7H2,1-5H3,(H,13,16)(H,14,17)/p+1

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Potential Energy
Epot(MMFF94)=36.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.343 g/mol  logS: -1.53945  SlogP: -0.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121768  Sterimol/B1: 2.51732  Sterimol/B2: 2.94156  Sterimol/B3: 4.36534
  Sterimol/B4: 7.08771  Sterimol/L: 14.0759 
 
 Surface and Volume Properties
  Accessible surface: 490.473  Positive charged surface: 374.723  Negative charged surface: 115.749  Volume: 253.5
  Hydrophobic surface: 310.188  Hydrophilic surface: 180.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00258256
ASINEX-ZINC01810847