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PUBCHEM-ZINC05792434

 MMsINC code: MMs03387884
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1c(cccc1OC)\C=C/C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C22H24N2O3/c1-21(2)16-9-5-6-10-17(16)24-14-19(25)23-22(21,24)13-12-15-8-7-11-18(26-3)20(15)27-4/h5-13H,14H2,1-4H3,(H,23,25)/b13-12-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.65155  SlogP: 3.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25948  Sterimol/B1: 2.77768  Sterimol/B2: 4.5165  Sterimol/B3: 5.90358
  Sterimol/B4: 6.71235  Sterimol/L: 13.5383 
 
 Surface and Volume Properties
  Accessible surface: 539.83  Positive charged surface: 371.856  Negative charged surface: 167.974  Volume: 356
  Hydrophobic surface: 431.93  Hydrophilic surface: 107.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.