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PUBCHEM-ZINC01461274

 MMsINC code: MMs02808913
Type: Neutral
Formula: C22H19NO2
SMILES:   Oc1c2c(c3n(c(C)c(c3c1)C(=O)C)-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H19NO2/c1-13-8-10-16(11-9-13)23-14(2)21(15(3)24)19-12-20(25)17-6-4-5-7-18(17)22(19)23/h4-12,25H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -6.00816  SlogP: 5.30874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794242  Sterimol/B1: 3.37001  Sterimol/B2: 3.63308  Sterimol/B3: 5.16795
  Sterimol/B4: 7.42072  Sterimol/L: 13.9825 
 
 Surface and Volume Properties
  Accessible surface: 570.131  Positive charged surface: 319.444  Negative charged surface: 237.295  Volume: 326.75
  Hydrophobic surface: 488.237  Hydrophilic surface: 81.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.