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IBS-ZINC05426144

 MMsINC code: MMs01946306
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C16H20N2O3/c1-10(2)15(16(20)21)18-14(19)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,15,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.49089  SlogP: 2.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605354  Sterimol/B1: 2.09036  Sterimol/B2: 3.62427  Sterimol/B3: 4.84097
  Sterimol/B4: 5.40571  Sterimol/L: 15.5325 
 
 Surface and Volume Properties
  Accessible surface: 533.668  Positive charged surface: 336.601  Negative charged surface: 192.294  Volume: 284
  Hydrophobic surface: 339.54  Hydrophilic surface: 194.128
 
 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


MMs01946307
IBS-ZINC05426144