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PHARMEK-ZINC01270851

 MMsINC code: MMs02620104
Type: Neutral
Formula: C25H21ClN4O4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1cc(OC)c(OC)cc1)c(n2)-c1c2cc(OC)ccc2cnc1
O
InChI:   InChI=1/C25H21ClN4O4/c1-32-17-7-4-14-12-27-25(31)22(18(14)11-17)23-24(30-13-15(26)5-9-21(30)29-23)28-16-6-8-19(33-2)20(10-16)34-3/h4-13,28H,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.92 g/mol  logS: -6.4935  SlogP: 5.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121305  Sterimol/B1: 4.01544  Sterimol/B2: 5.17478  Sterimol/B3: 5.84301
  Sterimol/B4: 7.36778  Sterimol/L: 18.3622 
 
 Surface and Volume Properties
  Accessible surface: 730.53  Positive charged surface: 484.366  Negative charged surface: 236.586  Volume: 427.125
  Hydrophobic surface: 628.436  Hydrophilic surface: 102.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.