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PUBCHEM-ZINC03707036

 MMsINC code: MMs03051982
Type: Neutral
Formula: C21H26Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C21H26Cl2N2O2/c1-3-27-20-14-16(6-8-19(20)26-2)21(25-11-4-9-24-10-12-25)15-5-7-17(22)18(23)13-15/h5-8,13-14,21,24H,3-4,9-12H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.357 g/mol  logS: -5.03833  SlogP: 4.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2919  Sterimol/B1: 2.34322  Sterimol/B2: 6.10829  Sterimol/B3: 6.41953
  Sterimol/B4: 7.87321  Sterimol/L: 14.4196 
 
 Surface and Volume Properties
  Accessible surface: 662.233  Positive charged surface: 443.185  Negative charged surface: 219.049  Volume: 383.875
  Hydrophobic surface: 595.779  Hydrophilic surface: 66.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03051983
PUBCHEM-ZINC03707036