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CHEMSTAR-ZINC04122708

 MMsINC code: MMs01107342
Type: Neutral
Formula: C25H21ClF5N3O
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c1
F
InChI:   InChI=1/C25H21ClF5N3O/c1-2-14-3-5-15(6-4-14)25(35)32-16-7-8-18(17(26)13-16)33-9-11-34(12-10-33)24-22(30)20(28)19(27)21(29)23(24)31/h3-8,13H,2,9-12H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.906 g/mol  logS: -8.3512  SlogP: 6.17677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206827  Sterimol/B1: 2.3775  Sterimol/B2: 4.28976  Sterimol/B3: 4.65331
  Sterimol/B4: 5.27691  Sterimol/L: 24.7076 
 
 Surface and Volume Properties
  Accessible surface: 751.895  Positive charged surface: 392.018  Negative charged surface: 359.878  Volume: 427.125
  Hydrophobic surface: 672.151  Hydrophilic surface: 79.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.