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AURORAFEINCHEMIE-ZINC02408265

 MMsINC code: MMs00453159
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)C(NC(=O)NCC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C18H20N2O3/c1-13(17(21)22)20-18(23)19-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,21,22)(H2,19,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.39921  SlogP: 2.5908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1286  Sterimol/B1: 2.48388  Sterimol/B2: 4.07002  Sterimol/B3: 5.26488
  Sterimol/B4: 6.52653  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 584.725  Positive charged surface: 349.713  Negative charged surface: 235.012  Volume: 307.5
  Hydrophobic surface: 418.212  Hydrophilic surface: 166.513
 
 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


MMs00453160
AURORAFEINCHEMIE-ZINC02408265