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AURORAFEINCHEMIE-ZINC05350102

 MMsINC code: MMs00474704
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C24H24FN3O3/c1-23(2,3)28-20(29)18-17(11-13-7-5-4-6-8-13)27-24(19(18)21(28)30)15-12-14(25)9-10-16(15)26-22(24)31/h4-10,12,17-19,27H,11H2,1-3H3,(H,26,31)/t17-,18-,19+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.84682  SlogP: 2.89877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182281  Sterimol/B1: 2.4906  Sterimol/B2: 3.9884  Sterimol/B3: 4.18959
  Sterimol/B4: 11.1822  Sterimol/L: 14.9172 
 
 Surface and Volume Properties
  Accessible surface: 634.926  Positive charged surface: 372.567  Negative charged surface: 262.36  Volume: 388.875
  Hydrophobic surface: 502.568  Hydrophilic surface: 132.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.