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IBS-ZINC06759819

 MMsINC code: MMs01970169
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C15H18N2O3/c1-2-12(15(19)20)17-14(18)8-7-10-9-16-13-6-4-3-5-11(10)13/h3-6,9,12,16H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.28912  SlogP: 2.07987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672152  Sterimol/B1: 2.44401  Sterimol/B2: 2.86655  Sterimol/B3: 4.87126
  Sterimol/B4: 6.34263  Sterimol/L: 15.9146 
 
 Surface and Volume Properties
  Accessible surface: 520.922  Positive charged surface: 328.383  Negative charged surface: 187.624  Volume: 266.75
  Hydrophobic surface: 333.049  Hydrophilic surface: 187.873
 
 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


MMs01970170
IBS-ZINC06759819