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MAYBRIDGE-ZINC04394560

 MMsINC code: MMs02174640
Type: Neutral
Formula: C18H18N2O3
SMILES:   o1nc(cc1C(C)(C)C)C(=O)\C(=C/c1ccc(OC)cc1)\C#N
InChI:   InChI=1/C18H18N2O3/c1-18(2,3)16-10-15(20-23-16)17(21)13(11-19)9-12-5-7-14(22-4)8-6-12/h5-10H,1-4H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.11882  SlogP: 3.77058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0267449  Sterimol/B1: 2.4996  Sterimol/B2: 3.86952  Sterimol/B3: 4.53081
  Sterimol/B4: 4.62516  Sterimol/L: 18.219 
 
 Surface and Volume Properties
  Accessible surface: 570.802  Positive charged surface: 346.406  Negative charged surface: 224.397  Volume: 303.25
  Hydrophobic surface: 405.479  Hydrophilic surface: 165.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.