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CHEMBRIDGE-ZINC03461187

 MMsINC code: MMs00753285
Type: Ionized
Formula: C19H24NO+
SMILES:   O(CCC[NH+]1CCCC1)c1ccccc1-c1ccccc1
InChI:   InChI=1/C19H23NO/c1-2-9-17(10-3-1)18-11-4-5-12-19(18)21-16-8-15-20-13-6-7-14-20/h1-5,9-12H,6-8,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -4.48929  SlogP: 2.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078055  Sterimol/B1: 2.50873  Sterimol/B2: 3.60154  Sterimol/B3: 3.68531
  Sterimol/B4: 9.13808  Sterimol/L: 15.6263 
 
 Surface and Volume Properties
  Accessible surface: 571.804  Positive charged surface: 410.505  Negative charged surface: 158.781  Volume: 309
  Hydrophobic surface: 540.091  Hydrophilic surface: 31.713
 
 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:


MMs00753284
CHEMBRIDGE-ZINC03461187