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CHEMBLOCK-ZINC00053730

 MMsINC code: MMs00490442
Type: Neutral
Formula: C14H16N2O2
SMILES:   O=C1N(NC(=O)C1=C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C14H16N2O2/c1-4-10-5-7-11(8-6-10)16-14(18)12(9(2)3)13(17)15-16/h5-8H,4H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -4.07007  SlogP: 1.96317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024282  Sterimol/B1: 2.04372  Sterimol/B2: 3.44525  Sterimol/B3: 3.44846
  Sterimol/B4: 4.72246  Sterimol/L: 15.7018 
 
 Surface and Volume Properties
  Accessible surface: 479.281  Positive charged surface: 291.81  Negative charged surface: 187.471  Volume: 241.125
  Hydrophobic surface: 361.838  Hydrophilic surface: 117.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.