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ASINEX-ZINC04202986

 MMsINC code: MMs00317594
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O(C(C)(C)C)C(=O)NCCN1CC[NH2+]CC1
InChI:   InChI=1/C11H23N3O2/c1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)/p+1

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Potential Energy
Epot(MMFF94)=30.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -0.61084  SlogP: -0.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722849  Sterimol/B1: 2.12779  Sterimol/B2: 2.83663  Sterimol/B3: 4.56941
  Sterimol/B4: 5.2498  Sterimol/L: 15.4457 
 
 Surface and Volume Properties
  Accessible surface: 503.05  Positive charged surface: 434.778  Negative charged surface: 68.2722  Volume: 245.25
  Hydrophobic surface: 346.158  Hydrophilic surface: 156.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00317593
ASINEX-ZINC04202986