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NCID-ZINC04777661

 MMsINC code: MMs02404877
Type: Neutral
Formula: C20H22Cl3N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCN(CCCl)CCCl)c2cc1
InChI:   InChI=1/C20H22Cl3N3O/c1-27-15-3-5-18-17(13-15)20(16-4-2-14(23)12-19(16)25-18)24-8-11-26(9-6-21)10-7-22/h2-5,12-13H,6-11H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.775 g/mol  logS: -5.82968  SlogP: 5.2415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919429  Sterimol/B1: 2.54504  Sterimol/B2: 3.55149  Sterimol/B3: 4.67254
  Sterimol/B4: 12.9843  Sterimol/L: 14.5269 
 
 Surface and Volume Properties
  Accessible surface: 687.879  Positive charged surface: 358.491  Negative charged surface: 321.24  Volume: 383.75
  Hydrophobic surface: 490.857  Hydrophilic surface: 197.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02404878
NCID-ZINC04777661