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PUBCHEM-ZINC00744824

 MMsINC code: MMs02736021
Type: Neutral
Formula: C23H24N2O2
SMILES:   O(C(=O)\C=C\c1ccccc1)c1n(nc(c1)C(C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C23H24N2O2/c1-16(2)20-15-22(25(24-20)21-12-10-17(3)14-18(21)4)27-23(26)13-11-19-8-6-5-7-9-19/h5-16H,1-4H3/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.82125  SlogP: 5.23134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558157  Sterimol/B1: 1.969  Sterimol/B2: 3.53605  Sterimol/B3: 4.22869
  Sterimol/B4: 12.5287  Sterimol/L: 16.5529 
 
 Surface and Volume Properties
  Accessible surface: 682.266  Positive charged surface: 393.853  Negative charged surface: 288.413  Volume: 371.375
  Hydrophobic surface: 606.754  Hydrophilic surface: 75.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.