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AURORAFEINCHEMIE-ZINC05246421

 MMsINC code: MMs00473149
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)C2C(C(NC23c2c(NC3=O)cccc2)C(CC)C)C1=O
InChI:   InChI=1/C24H24FN3O3/c1-3-13(2)20-18-19(24(27-20)16-6-4-5-7-17(16)26-23(24)31)22(30)28(21(18)29)12-14-8-10-15(25)11-9-14/h4-11,13,18-20,27H,3,12H2,1-2H3,(H,26,31)/t13-,18+,19+,20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -5.04969  SlogP: 3.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134764  Sterimol/B1: 2.34229  Sterimol/B2: 3.94039  Sterimol/B3: 4.53754
  Sterimol/B4: 11.3057  Sterimol/L: 15.2532 
 
 Surface and Volume Properties
  Accessible surface: 642.716  Positive charged surface: 382.299  Negative charged surface: 260.417  Volume: 388.125
  Hydrophobic surface: 502.038  Hydrophilic surface: 140.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.