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ASINEX-ZINC02976078

 MMsINC code: MMs00282541
Type: Ionized
Formula: C13H28N3O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)NCCC
InChI:   InChI=1/C13H27N3O/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h10,16H,6-9H2,1-5H3,(H2,14,15,17)/p+1

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Potential Energy
Epot(MMFF94)=-4.88333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.387 g/mol  logS: -1.73708  SlogP: 0.9786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878068  Sterimol/B1: 3.52432  Sterimol/B2: 3.76776  Sterimol/B3: 4.76408
  Sterimol/B4: 4.85294  Sterimol/L: 15.5503 
 
 Surface and Volume Properties
  Accessible surface: 520.708  Positive charged surface: 405.177  Negative charged surface: 115.531  Volume: 271
  Hydrophobic surface: 361.748  Hydrophilic surface: 158.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00282540
ASINEX-ZINC02976078