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NCID-ZINC06017945

 MMsINC code: MMs02517295
Type: Neutral
Formula: C30H20N2O4
SMILES:   O1c2c(c3c(cc2)cccc3)C(O)=C(C2=Nc3c(N=C(C2)C)cc(cc3)C(=O)c2cc
ccc2)C1=O
InChI:   InChI=1/C30H20N2O4/c1-17-15-24(27-29(34)26-21-10-6-5-7-18(21)12-14-25(26)36-30(27)35)32-22-13-11-20(16-23(22)31-17)28(33)19-8-3-2-4-9-19/h2-14,16,34H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.5 g/mol  logS: -9.1491  SlogP: 6.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500723  Sterimol/B1: 2.16045  Sterimol/B2: 3.08791  Sterimol/B3: 4.78581
  Sterimol/B4: 10.1697  Sterimol/L: 20.6756 
 
 Surface and Volume Properties
  Accessible surface: 735.741  Positive charged surface: 393.734  Negative charged surface: 331.199  Volume: 437.875
  Hydrophobic surface: 616.329  Hydrophilic surface: 119.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.