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CHEMBRIDGE-ZINC04989003

 MMsINC code: MMs00821121
Type: Ionized
Formula: C19H23ClNO+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CCC(CC2)C)cc1
InChI:   InChI=1/C19H22ClNO/c1-15-9-11-21(12-10-15)14-16-3-2-4-19(13-16)22-18-7-5-17(20)6-8-18/h2-8,13,15H,9-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.852 g/mol  logS: -5.01831  SlogP: 4.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682357  Sterimol/B1: 2.83003  Sterimol/B2: 3.81443  Sterimol/B3: 3.86854
  Sterimol/B4: 6.64088  Sterimol/L: 17.2014 
 
 Surface and Volume Properties
  Accessible surface: 589.887  Positive charged surface: 370.798  Negative charged surface: 219.089  Volume: 321.75
  Hydrophobic surface: 550.78  Hydrophilic surface: 39.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00821120
CHEMBRIDGE-ZINC04989003