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AURORAFEINCHEMIE-ZINC04085221

 MMsINC code: MMs00468016
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(CC)C
InChI:   InChI=1/C24H31N3O3/c1-4-16(2)22(24(29)26-14-17-9-11-20(30-3)12-10-17)27-23(28)21-13-18-7-5-6-8-19(18)15-25-21/h5-12,16,21-22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.71864  SlogP: 3.08957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635007  Sterimol/B1: 2.2152  Sterimol/B2: 2.80251  Sterimol/B3: 6.06697
  Sterimol/B4: 8.72193  Sterimol/L: 21.7213 
 
 Surface and Volume Properties
  Accessible surface: 734.855  Positive charged surface: 502.83  Negative charged surface: 232.025  Volume: 413.75
  Hydrophobic surface: 602.92  Hydrophilic surface: 131.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.