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PUBCHEM-ZINC04158295

 MMsINC code: MMs03095035
Type: Neutral
Formula: C28H26ClF3N4O
SMILES:   Clc1cc(N2CCN(CC2)C(=O)CC(c2cc(ccc2)C(F)(F)F)c2n3c(nc2)C=CC=C
3C)ccc1
InChI:   InChI=1/C28H26ClF3N4O/c1-19-5-2-10-26-33-18-25(36(19)26)24(20-6-3-7-21(15-20)28(30,31)32)17-27(37)35-13-11-34(12-14-35)23-9-4-8-22(29)16-23/h2-10,15-16,18,24H,11-14,17H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.99 g/mol  logS: -6.36222  SlogP: 6.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958613  Sterimol/B1: 2.84071  Sterimol/B2: 5.16729  Sterimol/B3: 6.74228
  Sterimol/B4: 7.01045  Sterimol/L: 19.9537 
 
 Surface and Volume Properties
  Accessible surface: 773.662  Positive charged surface: 391.848  Negative charged surface: 381.814  Volume: 467.375
  Hydrophobic surface: 626.938  Hydrophilic surface: 146.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.