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AURORAFEINCHEMIE-ZINC02092145

 MMsINC code: MMs00449488
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)C(NC(=O)NCCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C18H20N2O3/c21-17(22)16(13-15-9-5-2-6-10-15)20-18(23)19-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)(H2,19,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.25891  SlogP: 2.22414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608829  Sterimol/B1: 2.70013  Sterimol/B2: 4.29518  Sterimol/B3: 5.31019
  Sterimol/B4: 6.49152  Sterimol/L: 16.0647 
 
 Surface and Volume Properties
  Accessible surface: 598.919  Positive charged surface: 349.709  Negative charged surface: 249.21  Volume: 311.125
  Hydrophobic surface: 460.194  Hydrophilic surface: 138.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00449489
AURORAFEINCHEMIE-ZINC02092145