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COMGENEX-ZINC04782393

 MMsINC code: MMs01160801
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N\N=C\C(C)(C)C
InChI:   InChI=1/C13H18N2O2/c1-13(2,3)9-14-15-12(16)10-6-5-7-11(8-10)17-4/h5-9H,1-4H3,(H,15,16)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.4333  SlogP: 2.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329792  Sterimol/B1: 2.01772  Sterimol/B2: 3.62404  Sterimol/B3: 3.62427
  Sterimol/B4: 5.88765  Sterimol/L: 16.3571 
 
 Surface and Volume Properties
  Accessible surface: 499.935  Positive charged surface: 338.538  Negative charged surface: 161.397  Volume: 244.375
  Hydrophobic surface: 372.185  Hydrophilic surface: 127.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.