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ASINEX-ZINC04944148

 MMsINC code: MMs00408965
Type: Tautomer
Formula: C24H24FN3O2
SMILES:   Fc1cc(ccc1)C1C2C(=NC(C)=C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
InChI:   InChI=1/C24H24FN3O2/c1-13-7-8-20(26-12-13)28-24(30)21-15(3)27-18-9-14(2)10-19(29)23(18)22(21)16-5-4-6-17(25)11-16/h4-8,11-12,14,22-23H,9-10H2,1-3H3,(H,26,28,30)/t14-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.473 g/mol  logS: -4.68025  SlogP: 4.59522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117511  Sterimol/B1: 3.54412  Sterimol/B2: 4.07649  Sterimol/B3: 5.52526
  Sterimol/B4: 7.26079  Sterimol/L: 17.248 
 
 Surface and Volume Properties
  Accessible surface: 641.789  Positive charged surface: 410.868  Negative charged surface: 230.921  Volume: 382.875
  Hydrophobic surface: 558.044  Hydrophilic surface: 83.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00408964
ASINEX-ZINC04944148