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PUBCHEM-ZINC06870232

 MMsINC code: MMs03884042
Type: Ionized
Formula: C22H23Cl2N2O2+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C22H22Cl2N2O2/c1-2-27-21-12-18(14-26-13-16-7-9-25-10-8-16)11-20(24)22(21)28-15-17-3-5-19(23)6-4-17/h3-12,26H,2,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.344 g/mol  logS: -5.2752  SlogP: 5.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578597  Sterimol/B1: 2.48246  Sterimol/B2: 3.81284  Sterimol/B3: 4.08329
  Sterimol/B4: 9.62862  Sterimol/L: 20.2223 
 
 Surface and Volume Properties
  Accessible surface: 725.706  Positive charged surface: 442.377  Negative charged surface: 283.329  Volume: 397.25
  Hydrophobic surface: 644.272  Hydrophilic surface: 81.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03884041
PUBCHEM-ZINC06870232