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PUBCHEM-ZINC01622304

 MMsINC code: MMs02816531
Type: Tautomer
Formula: C22H20N2O3
SMILES:   OC(=O)\C=C/C(=O)N1c2c(CC1c1c3c(n(C)c1C)cccc3)cccc2
InChI:   InChI=1/C22H20N2O3/c1-14-22(16-8-4-6-10-18(16)23(14)2)19-13-15-7-3-5-9-17(15)24(19)20(25)11-12-21(26)27/h3-12,19H,13H2,1-2H3,(H,26,27)/b12-11-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.43171  SlogP: 4.21259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404205  Sterimol/B1: 2.03021  Sterimol/B2: 3.2918  Sterimol/B3: 8.39717
  Sterimol/B4: 8.75128  Sterimol/L: 13.5705 
 
 Surface and Volume Properties
  Accessible surface: 581.763  Positive charged surface: 356.002  Negative charged surface: 224.665  Volume: 347.875
  Hydrophobic surface: 479.031  Hydrophilic surface: 102.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02816530
PUBCHEM-ZINC01622304