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ASINEX-ZINC00366221

 MMsINC code: MMs00124867
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(CC(C)C)c1ccc(cc1)C1(NC(=O)NC1=O)C
InChI:   InChI=1/C14H18N2O3/c1-9(2)8-19-11-6-4-10(5-7-11)14(3)12(17)15-13(18)16-14/h4-7,9H,8H2,1-3H3,(H2,15,16,17,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -3.01672  SlogP: 2.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715395  Sterimol/B1: 2.86723  Sterimol/B2: 3.5076  Sterimol/B3: 4.4948
  Sterimol/B4: 5.23382  Sterimol/L: 15.2184 
 
 Surface and Volume Properties
  Accessible surface: 497.74  Positive charged surface: 313.419  Negative charged surface: 184.321  Volume: 254.375
  Hydrophobic surface: 296.093  Hydrophilic surface: 201.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.