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NCID-ZINC01691095

 MMsINC code: MMs02323241
Type: Neutral
Formula: C34H24N6O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)Nc1ccc(cc1
)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C34H24N6O2/c41-33(35-25-17-13-21(14-18-25)31-37-27-5-1-2-6-28(27)38-31)23-9-11-24(12-10-23)34(42)36-26-19-15-22(16-20-26)32-39-29-7-3-4-8-30(29)40-32/h1-20H,(H,35,41)(H,36,42)(H,37,38)(H,39,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.606 g/mol  logS: -11.5356  SlogP: 7.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245362  Sterimol/B1: 2.46835  Sterimol/B2: 3.12872  Sterimol/B3: 3.57226
  Sterimol/B4: 4.99898  Sterimol/L: 32.2622 
 
 Surface and Volume Properties
  Accessible surface: 928.311  Positive charged surface: 498.395  Negative charged surface: 429.916  Volume: 518.375
  Hydrophobic surface: 781.933  Hydrophilic surface: 146.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.