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CHEMBRIDGE-ZINC04869136

 MMsINC code: MMs00806977
Type: Ionized
Formula: C17H27N2O2+
SMILES:   O(CCC[NH+]1CCN(CC1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H26N2O2/c1-3-17(20)15-5-7-16(8-6-15)21-14-4-9-19-12-10-18(2)11-13-19/h5-8H,3-4,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -2.0713  SlogP: 0.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018215  Sterimol/B1: 2.97119  Sterimol/B2: 3.08448  Sterimol/B3: 3.32032
  Sterimol/B4: 4.93865  Sterimol/L: 20.9032 
 
 Surface and Volume Properties
  Accessible surface: 600.778  Positive charged surface: 479.743  Negative charged surface: 121.035  Volume: 313
  Hydrophobic surface: 515.927  Hydrophilic surface: 84.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00806976
CHEMBRIDGE-ZINC04869136