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PUBCHEM-ZINC03687518

 MMsINC code: MMs03042071
Type: Ionized
Formula: C21H25Cl2N2O3+
SMILES:   Clc1c2c([nH]c(-c3cc(OC)c(OC)c(OC)c3)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C21H24Cl2N2O3/c1-26-17-8-12(9-18(27-2)21(17)28-3)20-14(6-4-5-7-24)19-15(23)10-13(22)11-16(19)25-20/h8-11,25H,4-7,24H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.348 g/mol  logS: -5.79522  SlogP: 4.73207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23156  Sterimol/B1: 2.16265  Sterimol/B2: 6.70663  Sterimol/B3: 8.03255
  Sterimol/B4: 8.18032  Sterimol/L: 14.8312 
 
 Surface and Volume Properties
  Accessible surface: 705.04  Positive charged surface: 505.076  Negative charged surface: 195.204  Volume: 395.5
  Hydrophobic surface: 584.13  Hydrophilic surface: 120.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042070
PUBCHEM-ZINC03687518