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PUBCHEM-ZINC02520123

 MMsINC code: MMs02892243
Type: Neutral
Formula: C35H34N4O3
SMILES:   O(CC(=O)N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)-c1ccccc1)c1cc(c
cc1C(C)C)C
InChI:   InChI=1/C35H34N4O3/c1-25(2)32-19-14-26(3)20-33(32)42-24-34(40)37-36-21-29-22-39(30-12-8-5-9-13-30)38-35(29)28-15-17-31(18-16-28)41-23-27-10-6-4-7-11-27/h4-22,25H,23-24H2,1-3H3,(H,37,40)/b36-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.682 g/mol  logS: -9.64717  SlogP: 7.34562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236967  Sterimol/B1: 1.969  Sterimol/B2: 3.43881  Sterimol/B3: 3.8071
  Sterimol/B4: 15.5139  Sterimol/L: 22.1572 
 
 Surface and Volume Properties
  Accessible surface: 941  Positive charged surface: 568.28  Negative charged surface: 372.72  Volume: 560
  Hydrophobic surface: 800.565  Hydrophilic surface: 140.435
 
 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.