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PUBCHEM-ZINC04833645

 MMsINC code: MMs03177543
Type: Neutral
Formula: C20H22N2O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O3/c1-14-8-10-15(11-9-14)19(23)22-18-7-3-2-6-17(18)20(24)21-13-16-5-4-12-25-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,21,24)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.66994  SlogP: 3.15612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226108  Sterimol/B1: 2.11769  Sterimol/B2: 3.1316  Sterimol/B3: 3.29926
  Sterimol/B4: 10.3234  Sterimol/L: 17.6022 
 
 Surface and Volume Properties
  Accessible surface: 625.962  Positive charged surface: 410.819  Negative charged surface: 215.143  Volume: 331
  Hydrophobic surface: 557.41  Hydrophilic surface: 68.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.