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PUBCHEM-ZINC03215713

 MMsINC code: MMs03008220
Type: Neutral
Formula: C29H27ClFN3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)N2CCN(CC2)c2ccc(F)c
c2)c1C
InChI:   InChI=1/C29H27ClFN3O3/c1-19-25(18-28(35)33-15-13-32(14-16-33)23-9-7-22(31)8-10-23)26-17-24(37-2)11-12-27(26)34(19)29(36)20-3-5-21(30)6-4-20/h3-12,17H,13-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.004 g/mol  logS: -7.08924  SlogP: 5.33059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649289  Sterimol/B1: 2.07381  Sterimol/B2: 3.54371  Sterimol/B3: 5.20978
  Sterimol/B4: 10.731  Sterimol/L: 22.3279 
 
 Surface and Volume Properties
  Accessible surface: 812.785  Positive charged surface: 463.241  Negative charged surface: 346.784  Volume: 479.75
  Hydrophobic surface: 744.004  Hydrophilic surface: 68.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.