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OTAVA-ZINC06143819

 MMsINC code: MMs02606775
Type: Neutral
Formula: C27H20N4O5
SMILES:   O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(OCc2ccccc2)=O)cc
1OC
InChI:   InChI=1/C27H20N4O5/c1-34-20-12-16-19(13-21(20)35-2)31-24(30-26(16)32)22(27(33)36-14-15-8-4-3-5-9-15)23-25(31)29-18-11-7-6-10-17(18)28-23/h3-13H,14H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.48 g/mol  logS: -7.25641  SlogP: 4.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062191  Sterimol/B1: 1.969  Sterimol/B2: 3.88294  Sterimol/B3: 4.91771
  Sterimol/B4: 12.9107  Sterimol/L: 17.6263 
 
 Surface and Volume Properties
  Accessible surface: 761.101  Positive charged surface: 462.051  Negative charged surface: 299.051  Volume: 430.5
  Hydrophobic surface: 604.767  Hydrophilic surface: 156.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.