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CHEMDIV-ZINC03025686

 MMsINC code: MMs00904364
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCc2ccccc2OC)ccc1C
InChI:   InChI=1/C23H20ClN3O2/c1-15-7-9-18(12-19(15)24)27-14-26-20-11-16(8-10-21(20)27)23(28)25-13-17-5-3-4-6-22(17)29-2/h3-12,14H,13H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=98.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -6.38162  SlogP: 5.19232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719487  Sterimol/B1: 2.58502  Sterimol/B2: 4.31137  Sterimol/B3: 5.46555
  Sterimol/B4: 8.26166  Sterimol/L: 17.9234 
 
 Surface and Volume Properties
  Accessible surface: 693.538  Positive charged surface: 400.677  Negative charged surface: 292.861  Volume: 379.625
  Hydrophobic surface: 616.449  Hydrophilic surface: 77.089
 
 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: no related molecules available.