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PUBCHEM-ZINC01483962

 MMsINC code: MMs02812166
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccc(NC(=O)C)cc2)
c1C
InChI:   InChI=1/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -7.06297  SlogP: 5.43979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685589  Sterimol/B1: 2.94074  Sterimol/B2: 3.78194  Sterimol/B3: 4.66339
  Sterimol/B4: 10.82  Sterimol/L: 22.4968 
 
 Surface and Volume Properties
  Accessible surface: 793.501  Positive charged surface: 443.271  Negative charged surface: 348.001  Volume: 453
  Hydrophobic surface: 670.008  Hydrophilic surface: 123.493
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.