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NIH-ZINC05612804

 MMsINC code: MMs02536876
Type: Ionized
Formula: C17H31N2O+
SMILES:   O=C(N1CCCC1)C1CC[NH+](CC1)CC1CCCCC1
InChI:   InChI=1/C17H30N2O/c20-17(19-10-4-5-11-19)16-8-12-18(13-9-16)14-15-6-2-1-3-7-15/h15-16H,1-14H2/p+1

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Potential Energy
Epot(MMFF94)=20.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -2.56623  SlogP: 1.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788206  Sterimol/B1: 2.83118  Sterimol/B2: 3.41642  Sterimol/B3: 4.25396
  Sterimol/B4: 5.36127  Sterimol/L: 17.0397 
 
 Surface and Volume Properties
  Accessible surface: 554.995  Positive charged surface: 474.036  Negative charged surface: 80.9591  Volume: 307.75
  Hydrophobic surface: 510.893  Hydrophilic surface: 44.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02536875
NIH-ZINC05612804