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PUBCHEM-ZINC05764733

 MMsINC code: MMs03378249
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=C/C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C22H24N2O3/c1-21(2)16-7-5-6-8-17(16)24-14-20(25)23-22(21,24)12-11-15-9-10-18(26-3)19(13-15)27-4/h5-13H,14H2,1-4H3,(H,23,25)/b12-11-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.758 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: 0.276258  Sterimol/B1: 3.2503  Sterimol/B2: 4.21993  Sterimol/B3: 5.76565
  Sterimol/B4: 6.6585  Sterimol/L: 13.0697 
 
 Surface and Volume Properties
  Accessible surface: 557.628  Positive charged surface: 385.039  Negative charged surface: 172.589  Volume: 351.75
  Hydrophobic surface: 443.202  Hydrophilic surface: 114.426
 
 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.