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NCID-ZINC06017950

 MMsINC code: MMs02517297
Type: Neutral
Formula: C30H20N2O4
SMILES:   O1c2c(ccc3c2cccc3)C(O)=C(C2=Nc3c(N=C(C2)C)cc(cc3)C(=O)c2cccc
c2)C1=O
InChI:   InChI=1/C30H20N2O4/c1-17-15-25(26-28(34)22-13-11-18-7-5-6-10-21(18)29(22)36-30(26)35)32-23-14-12-20(16-24(23)31-17)27(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)=175.129 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: 0.0415133  Sterimol/B1: 2.0902  Sterimol/B2: 3.92493  Sterimol/B3: 3.93987
  Sterimol/B4: 9.07583  Sterimol/L: 22.6106 
 
 Surface and Volume Properties
  Accessible surface: 750.395  Positive charged surface: 397.305  Negative charged surface: 340.611  Volume: 439.625
  Hydrophobic surface: 626.656  Hydrophilic surface: 123.739
 
 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.