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PUBCHEM-ZINC06089036

 MMsINC code: MMs03534945
Type: Neutral
Formula: C21H22Cl2N2O3
SMILES:   Clc1cc(Cl)cc(\C=C/C(=O)Nc2ccc(cc2)CN2CCOCC2)c1OC
InChI:   InChI=1/C21H22Cl2N2O3/c1-27-21-16(12-17(22)13-19(21)23)4-7-20(26)24-18-5-2-15(3-6-18)14-25-8-10-28-11-9-25/h2-7,12-13H,8-11,14H2,1H3,(H,24,26)/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.324 g/mol  logS: -5.54258  SlogP: 4.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901514  Sterimol/B1: 2.79264  Sterimol/B2: 5.01547  Sterimol/B3: 5.17922
  Sterimol/B4: 7.59817  Sterimol/L: 18.8579 
 
 Surface and Volume Properties
  Accessible surface: 685.449  Positive charged surface: 429.663  Negative charged surface: 255.787  Volume: 381.375
  Hydrophobic surface: 631.966  Hydrophilic surface: 53.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03534946
PUBCHEM-ZINC06089036