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PUBCHEM-ZINC06133949

 MMsINC code: MMs03554089
Type: Ionized
Formula: C18H33N2O+
SMILES:   O=C(NCCC(C)C)C1CC[NH+](CC1)CC1CCC=CC1
InChI:   InChI=1/C18H32N2O/c1-15(2)8-11-19-18(21)17-9-12-20(13-10-17)14-16-6-4-3-5-7-16/h3-4,15-17H,5-14H2,1-2H3,(H,19,21)/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.475 g/mol  logS: -2.51494  SlogP: 1.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545581  Sterimol/B1: 2.74047  Sterimol/B2: 2.95038  Sterimol/B3: 4.68647
  Sterimol/B4: 6.05269  Sterimol/L: 19.3832 
 
 Surface and Volume Properties
  Accessible surface: 617.799  Positive charged surface: 493.587  Negative charged surface: 124.211  Volume: 332
  Hydrophobic surface: 490.918  Hydrophilic surface: 126.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03554088
PUBCHEM-ZINC06133949