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IBS-ZINC04084527

 MMsINC code: MMs01879216
Type: Neutral
Formula: C17H22N2O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C17H22N2O3/c1-11(2)9-15(17(21)22)19-16(20)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.31956  SlogP: 2.71597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641654  Sterimol/B1: 2.72481  Sterimol/B2: 3.0291  Sterimol/B3: 4.90927
  Sterimol/B4: 6.87234  Sterimol/L: 16.4803 
 
 Surface and Volume Properties
  Accessible surface: 581.416  Positive charged surface: 365.588  Negative charged surface: 210.87  Volume: 302
  Hydrophobic surface: 374.393  Hydrophilic surface: 207.023
 
 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


MMs01879217
IBS-ZINC04084527