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ENAMINE-ZINC06607124

 MMsINC code: MMs01685263
Type: Neutral
Formula: C20H25ClN2O5
SMILES:   Clc1cc(NC(=O)CN(Cc2ccc(OC)c(OC)c2OC)C)ccc1OC
InChI:   InChI=1/C20H25ClN2O5/c1-23(11-13-6-8-17(26-3)20(28-5)19(13)27-4)12-18(24)22-14-7-9-16(25-2)15(21)10-14/h6-10H,11-12H2,1-5H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.882 g/mol  logS: -4.18857  SlogP: 3.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948658  Sterimol/B1: 3.9197  Sterimol/B2: 4.41587  Sterimol/B3: 5.16718
  Sterimol/B4: 5.78922  Sterimol/L: 18.9405 
 
 Surface and Volume Properties
  Accessible surface: 690.161  Positive charged surface: 521.554  Negative charged surface: 168.607  Volume: 382.875
  Hydrophobic surface: 628.638  Hydrophilic surface: 61.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01685264
ENAMINE-ZINC06607124