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PUBCHEM-ZINC03687518

 MMsINC code: MMs03042070
Type: Neutral
Formula: C21H24Cl2N2O3
SMILES:   Clc1c2c([nH]c(-c3cc(OC)c(OC)c(OC)c3)c2CCCCN)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.34 g/mol  logS: -5.81961  SlogP: 5.44887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263831  Sterimol/B1: 2.17571  Sterimol/B2: 5.65598  Sterimol/B3: 8.35415
  Sterimol/B4: 8.69306  Sterimol/L: 15.8531 
 
 Surface and Volume Properties
  Accessible surface: 688.857  Positive charged surface: 471.507  Negative charged surface: 212.707  Volume: 389
  Hydrophobic surface: 579.861  Hydrophilic surface: 108.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03042071
PUBCHEM-ZINC03687518