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CHEMSTAR-ZINC04506803

 MMsINC code: MMs01113361
Type: Neutral
Formula: C16H17IN2O2
SMILES:   Ic1cc(ccc1OCC=C)\C=C(/C(=O)NC(C)C)\C#N
InChI:   InChI=1/C16H17IN2O2/c1-4-7-21-15-6-5-12(9-14(15)17)8-13(10-18)16(20)19-11(2)3/h4-6,8-9,11H,1,7H2,2-3H3,(H,19,20)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.228 g/mol  logS: -4.61634  SlogP: 3.28758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238143  Sterimol/B1: 2.46184  Sterimol/B2: 2.86687  Sterimol/B3: 3.71655
  Sterimol/B4: 6.79807  Sterimol/L: 19.1998 
 
 Surface and Volume Properties
  Accessible surface: 591.355  Positive charged surface: 301.904  Negative charged surface: 289.451  Volume: 311.5
  Hydrophobic surface: 400.847  Hydrophilic surface: 190.508
 
 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.