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IBS-ZINC00534743

 MMsINC code: MMs01749022
Type: Ionized
Formula: C19H21N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1
InChI:   InChI=1/C19H22N2O3/c1-13(2)15-8-10-16(11-9-15)20-19(24)21-17(18(22)23)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,22,23)(H2,20,21,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -5.01821  SlogP: 2.29267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733373  Sterimol/B1: 2.44855  Sterimol/B2: 4.64516  Sterimol/B3: 4.92584
  Sterimol/B4: 6.51284  Sterimol/L: 16.247 
 
 Surface and Volume Properties
  Accessible surface: 596.868  Positive charged surface: 358.706  Negative charged surface: 238.162  Volume: 327.25
  Hydrophobic surface: 436.898  Hydrophilic surface: 159.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01749021
IBS-ZINC00534743