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PUBCHEM-ZINC03874321

 MMsINC code: MMs03082265
Type: Neutral
Formula: C29H28ClN3O4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCCc2ccc(NC(=O)C)cc
2)c1C
InChI:   InChI=1/C29H28ClN3O4/c1-18-25(17-28(35)31-15-14-20-4-10-23(11-5-20)32-19(2)34)26-16-24(37-3)12-13-27(26)33(18)29(36)21-6-8-22(30)9-7-21/h4-13,16H,14-15,17H2,1-3H3,(H,31,35)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.013 g/mol  logS: -7.06848  SlogP: 5.15996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466736  Sterimol/B1: 2.85481  Sterimol/B2: 3.82781  Sterimol/B3: 4.59738
  Sterimol/B4: 10.8332  Sterimol/L: 25.1406 
 
 Surface and Volume Properties
  Accessible surface: 860.139  Positive charged surface: 496.781  Negative charged surface: 360.599  Volume: 487.375
  Hydrophobic surface: 731.044  Hydrophilic surface: 129.095
 
 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.