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CHEMBRIDGE-ZINC02840043

 MMsINC code: MMs00724182
Type: Neutral
Formula: C34H38N2O5
SMILES:   O1c2c(cc(NC(=O)c3cc(NC(=O)COc4ccc(cc4C(CC)(C)C)C(CC)(C)C)ccc
3)cc2)C=CC1=O
InChI:   InChI=1/C34H38N2O5/c1-7-33(3,4)24-13-15-29(27(20-24)34(5,6)8-2)40-21-30(37)35-25-11-9-10-23(19-25)32(39)36-26-14-16-28-22(18-26)12-17-31(38)41-28/h9-20H,7-8,21H2,1-6H3,(H,35,37)(H,36,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.687 g/mol  logS: -11.544  SlogP: 7.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432528  Sterimol/B1: 2.55843  Sterimol/B2: 6.0676  Sterimol/B3: 7.02038
  Sterimol/B4: 7.04032  Sterimol/L: 23.3904 
 
 Surface and Volume Properties
  Accessible surface: 901.828  Positive charged surface: 546.925  Negative charged surface: 354.903  Volume: 548.875
  Hydrophobic surface: 659.12  Hydrophilic surface: 242.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.