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IBS-ZINC00056759

 MMsINC code: MMs01729085
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.43764  SlogP: 2.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867592  Sterimol/B1: 2.62503  Sterimol/B2: 3.09192  Sterimol/B3: 4.55124
  Sterimol/B4: 6.91734  Sterimol/L: 14.7387 
 
 Surface and Volume Properties
  Accessible surface: 547.825  Positive charged surface: 339.065  Negative charged surface: 205.493  Volume: 284.375
  Hydrophobic surface: 345.404  Hydrophilic surface: 202.421
 
 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


MMs01729086
IBS-ZINC00056759