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IBS-ZINC00499416

 MMsINC code: MMs01740464
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1ccc(cc1)\C=C(/C(=O)NC(C)(C)C)\C#N
InChI:   InChI=1/C15H18N2O2/c1-15(2,3)17-14(18)12(10-16)9-11-5-7-13(19-4)8-6-11/h5-9H,1-4H3,(H,17,18)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.4558  SlogP: 2.51688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039491  Sterimol/B1: 2.54288  Sterimol/B2: 3.50313  Sterimol/B3: 4.38414
  Sterimol/B4: 4.89715  Sterimol/L: 16.4606 
 
 Surface and Volume Properties
  Accessible surface: 511.278  Positive charged surface: 331.703  Negative charged surface: 179.575  Volume: 266.875
  Hydrophobic surface: 373.028  Hydrophilic surface: 138.25
 
 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.