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CHEMBLOCK-ZINC04751415

 MMsINC code: MMs00576679
Type: Neutral
Formula: C22H17F2N3O3
SMILES:   Fc1ccc(N2C(=O)C3C(C4N(CCC4)C34c3cc(F)ccc3NC4=O)C2=O)cc1
InChI:   InChI=1/C22H17F2N3O3/c23-11-3-6-13(7-4-11)27-19(28)17-16-2-1-9-26(16)22(18(17)20(27)29)14-10-12(24)5-8-15(14)25-21(22)30/h3-8,10,16-18H,1-2,9H2,(H,25,30)/t16-,17+,18-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.392 g/mol  logS: -4.83799  SlogP: 2.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207055  Sterimol/B1: 2.53193  Sterimol/B2: 5.56073  Sterimol/B3: 5.66135
  Sterimol/B4: 6.05237  Sterimol/L: 13.9419 
 
 Surface and Volume Properties
  Accessible surface: 549.341  Positive charged surface: 298.25  Negative charged surface: 251.091  Volume: 339.375
  Hydrophobic surface: 437.004  Hydrophilic surface: 112.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.