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CHEMBLOCK-ZINC03116227

 MMsINC code: MMs00536788
Type: Neutral
Formula: C25H18N2O3
SMILES:   o1c2c(nc1-c1cc3c(cc1O)cccc3)cc(\N=C\c1cc(ccc1O)C)cc2
InChI:   InChI=1/C25H18N2O3/c1-15-6-8-22(28)18(10-15)14-26-19-7-9-24-21(13-19)27-25(30-24)20-11-16-4-2-3-5-17(16)12-23(20)29/h2-14,28-29H,1H3/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -8.25319  SlogP: 6.11822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159337  Sterimol/B1: 2.53363  Sterimol/B2: 3.37744  Sterimol/B3: 4.67087
  Sterimol/B4: 5.38282  Sterimol/L: 22.8942 
 
 Surface and Volume Properties
  Accessible surface: 678.568  Positive charged surface: 402.608  Negative charged surface: 266.271  Volume: 373.625
  Hydrophobic surface: 555.302  Hydrophilic surface: 123.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.