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PUBCHEM-ZINC03215326

 MMsINC code: MMs03008204
Type: Neutral
Formula: C33H28ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2cc3c4c(n(c3cc2)C
C)cccc4)c1C
InChI:   InChI=1/C33H28ClN3O3/c1-4-36-29-8-6-5-7-25(29)27-17-23(13-15-30(27)36)35-32(38)19-26-20(2)37(31-16-14-24(40-3)18-28(26)31)33(39)21-9-11-22(34)12-10-21/h5-18H,4,19H2,1-3H3,(H,35,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.058 g/mol  logS: -9.21132  SlogP: 7.87559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836904  Sterimol/B1: 3.57955  Sterimol/B2: 3.79222  Sterimol/B3: 5.56743
  Sterimol/B4: 8.75464  Sterimol/L: 23.1314 
 
 Surface and Volume Properties
  Accessible surface: 871.257  Positive charged surface: 480.333  Negative charged surface: 377.804  Volume: 523.375
  Hydrophobic surface: 776.936  Hydrophilic surface: 94.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.