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AURORAFEINCHEMIE-ZINC02272344

 MMsINC code: MMs00452261
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)NCCCC
InChI:   InChI=1/C14H29N3O/c1-6-7-8-15-12(18)16-11-9-13(2,3)17-14(4,5)10-11/h11,17H,6-10H2,1-5H3,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=-5.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -2.27669  SlogP: 2.3949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696039  Sterimol/B1: 3.32501  Sterimol/B2: 3.8203  Sterimol/B3: 4.44671
  Sterimol/B4: 5.01791  Sterimol/L: 16.7876 
 
 Surface and Volume Properties
  Accessible surface: 542.365  Positive charged surface: 415.476  Negative charged surface: 126.889  Volume: 284.875
  Hydrophobic surface: 379.792  Hydrophilic surface: 162.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00452262
AURORAFEINCHEMIE-ZINC02272344