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PUBCHEM-ZINC05727250

 MMsINC code: MMs03360893
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)C
InChI:   InChI=1/C22H25N3O3/c1-15(2)24-21(26)20(12-17-13-23-19-11-7-6-10-18(17)19)25-22(27)28-14-16-8-4-3-5-9-16/h3-11,13,15,20,23H,12,14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.55409  SlogP: 3.79637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915549  Sterimol/B1: 2.50844  Sterimol/B2: 3.02264  Sterimol/B3: 4.81867
  Sterimol/B4: 11.4996  Sterimol/L: 16.8717 
 
 Surface and Volume Properties
  Accessible surface: 699.102  Positive charged surface: 424.673  Negative charged surface: 270.444  Volume: 380.625
  Hydrophobic surface: 538.776  Hydrophilic surface: 160.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.