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PUBCHEM-ZINC02815551

 MMsINC code: MMs02932058
Type: Neutral
Formula: C21H22N2O3
SMILES:   O=C/1NC(=C)C(C(OC)=O)\C\1=C/c1cc(n(c1C)-c1ccccc1C)C
InChI:   InChI=1/C21H22N2O3/c1-12-8-6-7-9-18(12)23-13(2)10-16(15(23)4)11-17-19(21(25)26-5)14(3)22-20(17)24/h6-11,19H,3H2,1-2,4-5H3,(H,22,24)/b17-11+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.87003  SlogP: 3.21866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131541  Sterimol/B1: 2.37199  Sterimol/B2: 4.28573  Sterimol/B3: 6.0445
  Sterimol/B4: 6.5132  Sterimol/L: 16.4329 
 
 Surface and Volume Properties
  Accessible surface: 588.124  Positive charged surface: 359.945  Negative charged surface: 228.179  Volume: 346.75
  Hydrophobic surface: 455.166  Hydrophilic surface: 132.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.