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IBS-ZINC05421912

 MMsINC code: MMs01945795
Type: Neutral
Formula: C21H22N2O3
SMILES:   OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)Cc1ccccc1
InChI:   InChI=1/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.79128  SlogP: 3.30264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563605  Sterimol/B1: 2.5413  Sterimol/B2: 3.43705  Sterimol/B3: 3.72296
  Sterimol/B4: 9.04214  Sterimol/L: 17.221 
 
 Surface and Volume Properties
  Accessible surface: 645.797  Positive charged surface: 384.375  Negative charged surface: 256.844  Volume: 344.75
  Hydrophobic surface: 481.973  Hydrophilic surface: 163.824
 
 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


MMs01945796
IBS-ZINC05421912