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CHEMSTAR-ZINC04017877

 MMsINC code: MMs01088352
Type: Neutral
Formula: C41H30N6O4
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2cc(NC(=O)c3
ccc(\N=C\c4ccccc4O)cc3)ccc2n1
InChI:   InChI=1/C41H30N6O4/c48-37-7-3-1-5-29(37)24-42-31-15-11-27(12-16-31)40(50)44-33-19-9-26(10-20-33)39-46-35-22-21-34(23-36(35)47-39)45-41(51)28-13-17-32(18-14-28)43-25-30-6-2-4-8-38(30)49/h1-25,48-49H,(H,44,50)(H,45,51)(H,46,47)/b42-24+,43-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 670.729 g/mol  logS: -11.5558  SlogP: 8.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111552  Sterimol/B1: 2.41597  Sterimol/B2: 3.2741  Sterimol/B3: 5.6504
  Sterimol/B4: 7.24801  Sterimol/L: 38.1237 
 
 Surface and Volume Properties
  Accessible surface: 1093.59  Positive charged surface: 626.964  Negative charged surface: 466.629  Volume: 630.75
  Hydrophobic surface: 881.034  Hydrophilic surface: 212.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.