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PUBCHEM-ZINC05544793

 MMsINC code: MMs03303231
Type: Neutral
Formula: C34H24N4O2
SMILES:   O=C1NC(=O)C(=C1c1c2c([nH]c1)cccc2)c1ncn(c1)C(c1ccccc1)(c1ccc
cc1)c1ccccc1
InChI:   InChI=1/C34H24N4O2/c39-32-30(27-20-35-28-19-11-10-18-26(27)28)31(33(40)37-32)29-21-38(22-36-29)34(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-22,35H,(H,37,39,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.592 g/mol  logS: -8.60481  SlogP: 6.0833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247116  Sterimol/B1: 2.5114  Sterimol/B2: 4.55617  Sterimol/B3: 7.64333
  Sterimol/B4: 10.6341  Sterimol/L: 15.8918 
 
 Surface and Volume Properties
  Accessible surface: 789.81  Positive charged surface: 452.524  Negative charged surface: 334.773  Volume: 497.25
  Hydrophobic surface: 629.171  Hydrophilic surface: 160.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.