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ENAMINE-ZINC03885045

 MMsINC code: MMs01526939
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C24H24N2O2/c1-3-26(4-2)18-12-9-16(10-13-18)15-17-11-14-20-22(24(27)28)19-7-5-6-8-21(19)25-23(17)20/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,27,28)/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -5.00023  SlogP: 5.26597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262797  Sterimol/B1: 2.07191  Sterimol/B2: 3.38375  Sterimol/B3: 4.78552
  Sterimol/B4: 6.60806  Sterimol/L: 18.6828 
 
 Surface and Volume Properties
  Accessible surface: 650.454  Positive charged surface: 397.478  Negative charged surface: 247.83  Volume: 373.375
  Hydrophobic surface: 483.56  Hydrophilic surface: 166.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01526940
ENAMINE-ZINC03885045