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PUBCHEM-ZINC05727251

 MMsINC code: MMs03360894
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1932 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: 0.0776146  Sterimol/B1: 2.7218  Sterimol/B2: 3.02848  Sterimol/B3: 4.42355
  Sterimol/B4: 10.1549  Sterimol/L: 17.2576 
 
 Surface and Volume Properties
  Accessible surface: 689.76  Positive charged surface: 426.989  Negative charged surface: 259.895  Volume: 376.75
  Hydrophobic surface: 530.764  Hydrophilic surface: 158.996
 
 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.