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IBS-ZINC05216155

 MMsINC code: MMs01932052
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)=193.247 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: 0.197726  Sterimol/B1: 2.6921  Sterimol/B2: 3.61641  Sterimol/B3: 6.92075
  Sterimol/B4: 7.60797  Sterimol/L: 15.0921 
 
 Surface and Volume Properties
  Accessible surface: 618.529  Positive charged surface: 417.36  Negative charged surface: 201.169  Volume: 358
  Hydrophobic surface: 495.905  Hydrophilic surface: 122.624
 
 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.