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CHEMBRIDGE-ZINC04744162

 MMsINC code: MMs00782355
Type: Ionized
Formula: C16H31N2O+
SMILES:   O=C(N1CCC([NH+]2CCCCCC2)CC1)CC(C)C
InChI:   InChI=1/C16H30N2O/c1-14(2)13-16(19)18-11-7-15(8-12-18)17-9-5-3-4-6-10-17/h14-15H,3-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.437 g/mol  logS: -2.27849  SlogP: 1.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858755  Sterimol/B1: 2.27158  Sterimol/B2: 2.97512  Sterimol/B3: 5.02236
  Sterimol/B4: 6.0107  Sterimol/L: 16.3892 
 
 Surface and Volume Properties
  Accessible surface: 544.084  Positive charged surface: 450.105  Negative charged surface: 93.9782  Volume: 301
  Hydrophobic surface: 469.097  Hydrophilic surface: 74.987
 
 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:


MMs00782354
CHEMBRIDGE-ZINC04744162