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PUBCHEM-ZINC04261194

 MMsINC code: MMs03108893
Type: Neutral
Formula: C34H32N4O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(cc1)C(C)C)
-c1ccccc1
InChI:   InChI=1/C34H32N4O3/c1-25(2)27-13-17-32(18-14-27)41-24-33(39)36-35-21-29-22-38(30-11-7-4-8-12-30)37-34(29)28-15-19-31(20-16-28)40-23-26-9-5-3-6-10-26/h3-22,25H,23-24H2,1-2H3,(H,36,39)/b35-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.655 g/mol  logS: -9.4867  SlogP: 7.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201388  Sterimol/B1: 2.39331  Sterimol/B2: 3.588  Sterimol/B3: 4.85146
  Sterimol/B4: 13.2344  Sterimol/L: 24.178 
 
 Surface and Volume Properties
  Accessible surface: 955.675  Positive charged surface: 567.237  Negative charged surface: 388.437  Volume: 543.5
  Hydrophobic surface: 807.698  Hydrophilic surface: 147.977
 
 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: 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.