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CHEMDIV-ZINC06721762

 MMsINC code: MMs01001390
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)=133.611 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: 0.124871  Sterimol/B1: 2.34455  Sterimol/B2: 2.69333  Sterimol/B3: 5.51352
  Sterimol/B4: 8.97097  Sterimol/L: 16.0427 
 
 Surface and Volume Properties
  Accessible surface: 643.666  Positive charged surface: 403.626  Negative charged surface: 240.04  Volume: 367.125
  Hydrophobic surface: 564.324  Hydrophilic surface: 79.342
 
 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.