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CHEMSTAR-ZINC04113473

 MMsINC code: MMs01106104
Type: Neutral
Formula: C25H20ClN3O3
SMILES:   Clc1cc(O)ccc1N=Nc1cc(C(=O)Nc2ccc(cc2C)C)c(O)c2c1cccc2
InChI:   InChI=1/C25H20ClN3O3/c1-14-7-9-21(15(2)11-14)27-25(32)19-13-23(17-5-3-4-6-18(17)24(19)31)29-28-22-10-8-16(30)12-20(22)26/h3-13,30-31H,1-2H3,(H,27,32)/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.906 g/mol  logS: -7.77033  SlogP: 7.18894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175049  Sterimol/B1: 2.75801  Sterimol/B2: 3.50134  Sterimol/B3: 5.54477
  Sterimol/B4: 9.11498  Sterimol/L: 17.9538 
 
 Surface and Volume Properties
  Accessible surface: 710.041  Positive charged surface: 374.002  Negative charged surface: 326.086  Volume: 409.125
  Hydrophobic surface: 597.7  Hydrophilic surface: 112.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.