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CHEMSTAR-ZINC04044979

 MMsINC code: MMs01089298
Type: Neutral
Formula: C31H27ClN8O2
SMILES:   Clc1ccc(cc1)Cn1cc(c2c1cccc2)\C=N\Nc1nc(nc(n1)NCc1occc1)Nc1cc
c(OC)cc1
InChI:   InChI=1/C31H27ClN8O2/c1-41-25-14-12-24(13-15-25)35-30-36-29(33-18-26-5-4-16-42-26)37-31(38-30)39-34-17-22-20-40(28-7-3-2-6-27(22)28)19-21-8-10-23(32)11-9-21/h2-17,20H,18-19H2,1H3,(H3,33,35,36,37,38,39)/b34-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.064 g/mol  logS: -9.55018  SlogP: 7.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321077  Sterimol/B1: 3.05773  Sterimol/B2: 4.51728  Sterimol/B3: 4.76577
  Sterimol/B4: 11.0536  Sterimol/L: 23.1577 
 
 Surface and Volume Properties
  Accessible surface: 939.398  Positive charged surface: 544.343  Negative charged surface: 389.869  Volume: 539.5
  Hydrophobic surface: 761.521  Hydrophilic surface: 177.877
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.