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CHEMDIV-ZINC04794024

 MMsINC code: MMs00957128
Type: Neutral
Formula: C22H18ClN3O4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1cc3OCCOc3cc1)c(n2)-c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H18ClN3O4/c1-28-18-10-13(2-5-16(18)27)21-22(26-12-14(23)3-7-20(26)25-21)24-15-4-6-17-19(11-15)30-9-8-29-17/h2-7,10-12,24,27H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.856 g/mol  logS: -5.71134  SlogP: 4.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529642  Sterimol/B1: 3.36289  Sterimol/B2: 4.09627  Sterimol/B3: 5.1327
  Sterimol/B4: 8.81758  Sterimol/L: 17.5055 
 
 Surface and Volume Properties
  Accessible surface: 675.09  Positive charged surface: 422.766  Negative charged surface: 252.324  Volume: 373.625
  Hydrophobic surface: 566.73  Hydrophilic surface: 108.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.