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IBS-ZINC00093810

 MMsINC code: MMs01729784
Type: Tautomer
Formula: C17H18N2O3
SMILES:   O(C(C(=O)N\N=C/c1ccc(OC)cc1)C)c1ccccc1
InChI:   InChI=1/C17H18N2O3/c1-13(22-16-6-4-3-5-7-16)17(20)19-18-12-14-8-10-15(21-2)11-9-14/h3-13H,1-2H3,(H,19,20)/b18-12-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.99256  SlogP: 2.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527277  Sterimol/B1: 2.54787  Sterimol/B2: 4.64652  Sterimol/B3: 4.95883
  Sterimol/B4: 5.82725  Sterimol/L: 16.3924 
 
 Surface and Volume Properties
  Accessible surface: 556.525  Positive charged surface: 344.277  Negative charged surface: 212.248  Volume: 293.875
  Hydrophobic surface: 441.394  Hydrophilic surface: 115.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01729783
IBS-ZINC00093810