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PUBCHEM-ZINC06445638

 MMsINC code: MMs03736978
Type: Neutral
Formula: C23H22F2N4O2
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1[nH]ncc1)c1ccc(F)cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C23H22F2N4O2/c24-16-7-5-15(6-8-16)21(22(30)27-18-3-1-2-4-18)29(19-11-9-17(25)10-12-19)23(31)20-13-14-26-28-20/h5-14,18,21H,1-4H2,(H,26,28)(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=275.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.451 g/mol  logS: -5.32419  SlogP: 4.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249824  Sterimol/B1: 2.99198  Sterimol/B2: 4.91853  Sterimol/B3: 5.67863
  Sterimol/B4: 6.74249  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 612.667  Positive charged surface: 350.654  Negative charged surface: 262.013  Volume: 376.25
  Hydrophobic surface: 566.546  Hydrophilic surface: 46.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.