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PUBCHEM-ZINC01999583

 MMsINC code: MMs02841927
Type: Ionized
Formula: C20H25ClNO2+
SMILES:   Clc1ccc(cc1)CCC1[NH+](CCc2c1ccc(OC)c2OC)C
InChI:   InChI=1/C20H24ClNO2/c1-22-13-12-17-16(9-11-19(23-2)20(17)24-3)18(22)10-6-14-4-7-15(21)8-5-14/h4-5,7-9,11,18H,6,10,12-13H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.878 g/mol  logS: -4.282  SlogP: 3.19734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13537  Sterimol/B1: 2.36492  Sterimol/B2: 2.95904  Sterimol/B3: 5.30122
  Sterimol/B4: 9.25436  Sterimol/L: 15.847 
 
 Surface and Volume Properties
  Accessible surface: 612.437  Positive charged surface: 435.466  Negative charged surface: 176.97  Volume: 348
  Hydrophobic surface: 572.661  Hydrophilic surface: 39.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02841926
PUBCHEM-ZINC01999583