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CHEMDIV-ZINC02721519

 MMsINC code: MMs00886315
Type: Neutral
Formula: C27H27ClFN3O4
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1CCCNC(=O)c1cc(OC)c(OC)c(OC)c1)cccc2
InChI:   InChI=1/C27H27ClFN3O4/c1-34-23-14-17(15-24(35-2)26(23)36-3)27(33)30-13-7-12-25-31-21-10-4-5-11-22(21)32(25)16-18-19(28)8-6-9-20(18)29/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.981 g/mol  logS: -6.65599  SlogP: 5.53187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520786  Sterimol/B1: 3.52472  Sterimol/B2: 3.81107  Sterimol/B3: 4.53612
  Sterimol/B4: 8.70028  Sterimol/L: 19.9683 
 
 Surface and Volume Properties
  Accessible surface: 801.03  Positive charged surface: 545.219  Negative charged surface: 255.811  Volume: 466.75
  Hydrophobic surface: 705.504  Hydrophilic surface: 95.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.