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PUBCHEM-ZINC04156332

 MMsINC code: MMs03094418
Type: Neutral
Formula: C27H24ClF3N4O
SMILES:   Clc1cc(N2CCN(CC2)C(=O)CC(c2cc(ccc2)C(F)(F)F)c2n3c(nc2)C=CC=C
3)ccc1
InChI:   InChI=1/C27H24ClF3N4O/c28-21-7-4-8-22(16-21)33-11-13-34(14-12-33)26(36)17-23(19-5-3-6-20(15-19)27(29,30)31)24-18-32-25-9-1-2-10-35(24)25/h1-10,15-16,18,23H,11-14,17H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.963 g/mol  logS: -6.05606  SlogP: 6.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889437  Sterimol/B1: 2.79125  Sterimol/B2: 4.37262  Sterimol/B3: 5.07933
  Sterimol/B4: 9.34582  Sterimol/L: 19.932 
 
 Surface and Volume Properties
  Accessible surface: 767.829  Positive charged surface: 387.79  Negative charged surface: 380.039  Volume: 454.75
  Hydrophobic surface: 618.879  Hydrophilic surface: 148.95
 
 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.