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AURORAFEINCHEMIE-ZINC04084507

 MMsINC code: MMs00467819
Type: Neutral
Formula: C18H18N2O3
SMILES:   OC(=O)C(NC(=O)C1NCc2c(C1)cccc2)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.24556  SlogP: 2.00487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578605  Sterimol/B1: 2.52001  Sterimol/B2: 3.35555  Sterimol/B3: 3.89488
  Sterimol/B4: 7.07609  Sterimol/L: 15.9026 
 
 Surface and Volume Properties
  Accessible surface: 564.043  Positive charged surface: 329.634  Negative charged surface: 234.408  Volume: 296.875
  Hydrophobic surface: 422.263  Hydrophilic surface: 141.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467820
AURORAFEINCHEMIE-ZINC04084507