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ENAMINE-ZINC03360636

 MMsINC code: MMs01395675
Type: Ionized
Formula: C15H28N3O2+
SMILES:   O=C(NC(=O)NC1CCCCC1)C[NH+]1CCCCCC1
InChI:   InChI=1/C15H27N3O2/c19-14(12-18-10-6-1-2-7-11-18)17-15(20)16-13-8-4-3-5-9-13/h13H,1-12H2,(H2,16,17,19,20)/p+1

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Potential Energy
Epot(MMFF94)=9.02283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.2922  SlogP: 0.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370941  Sterimol/B1: 2.55811  Sterimol/B2: 2.85366  Sterimol/B3: 4.01289
  Sterimol/B4: 5.1918  Sterimol/L: 17.7749 
 
 Surface and Volume Properties
  Accessible surface: 564.743  Positive charged surface: 461.487  Negative charged surface: 103.257  Volume: 296.5
  Hydrophobic surface: 455.825  Hydrophilic surface: 108.918
 
 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:


MMs01395674
ENAMINE-ZINC03360636