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CHEMDIV-ZINC06721761

 MMsINC code: MMs01001389
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1cc(C2=NN3C(C2)c2c(OC3c3cccnc3)c(OC)ccc2)c(O)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-28-20-6-2-5-15-18-11-17(16-10-14(23)7-8-19(16)27)25-26(18)22(29-21(15)20)13-4-3-9-24-12-13/h2-10,12,18,22,27H,11H2,1H3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -4.36852  SlogP: 4.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821005  Sterimol/B1: 2.31902  Sterimol/B2: 5.39985  Sterimol/B3: 5.40037
  Sterimol/B4: 7.99171  Sterimol/L: 16.1673 
 
 Surface and Volume Properties
  Accessible surface: 646.014  Positive charged surface: 409.288  Negative charged surface: 236.726  Volume: 366.875
  Hydrophobic surface: 584.119  Hydrophilic surface: 61.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.