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PUBCHEM-ZINC03740925

 MMsINC code: MMs03066599
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1cc(Cl)cc2c1[nH]c(-c1cccc(C)c1OC)c2CCCC[NH3+]
InChI:   InChI=1/C20H22Cl2N2O/c1-12-6-5-8-15(20(12)25-2)18-14(7-3-4-9-23)16-10-13(21)11-17(22)19(16)24-18/h5-6,8,10-11,24H,3-4,7,9,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -5.85493  SlogP: 5.02329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948595  Sterimol/B1: 3.36885  Sterimol/B2: 3.71105  Sterimol/B3: 3.81867
  Sterimol/B4: 10.1766  Sterimol/L: 14.7095 
 
 Surface and Volume Properties
  Accessible surface: 644.36  Positive charged surface: 392.132  Negative charged surface: 248.073  Volume: 362.375
  Hydrophobic surface: 548.274  Hydrophilic surface: 96.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03066598
PUBCHEM-ZINC03740925