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CHEMBRIDGE-ZINC04987329

 MMsINC code: MMs00820326
Type: Ionized
Formula: C20H25ClNO+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CCCCC2CC)cc1
InChI:   InChI=1/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.879 g/mol  logS: -5.03207  SlogP: 4.7461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621161  Sterimol/B1: 2.8263  Sterimol/B2: 2.89572  Sterimol/B3: 4.79297
  Sterimol/B4: 6.07602  Sterimol/L: 18.0162 
 
 Surface and Volume Properties
  Accessible surface: 608.926  Positive charged surface: 381.449  Negative charged surface: 227.477  Volume: 342.75
  Hydrophobic surface: 579.325  Hydrophilic surface: 29.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00820325
CHEMBRIDGE-ZINC04987329