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AURORAFEINCHEMIE-ZINC03428899

 MMsINC code: MMs00456273
Type: Neutral
Formula: C23H32N2O3
SMILES:   O(C(=O)C(NC(=O)C1CCC(CC1)C(C)(C)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C23H32N2O3/c1-23(2,3)17-11-9-15(10-12-17)21(26)25-20(22(27)28-4)13-16-14-24-19-8-6-5-7-18(16)19/h5-8,14-15,17,20,24H,9-13H2,1-4H3,(H,25,26)/t15-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -6.20595  SlogP: 4.22067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867262  Sterimol/B1: 3.45893  Sterimol/B2: 4.24937  Sterimol/B3: 4.41434
  Sterimol/B4: 8.87547  Sterimol/L: 17.0925 
 
 Surface and Volume Properties
  Accessible surface: 677.363  Positive charged surface: 472.541  Negative charged surface: 201.698  Volume: 396
  Hydrophobic surface: 534.409  Hydrophilic surface: 142.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.