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PUBCHEM-ZINC04672617

 MMsINC code: MMs03151618
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)COc3ccccc3C(CC)C)ccc1)cccc2
InChI:   InChI=1/C25H24N2O3/c1-3-17(2)20-11-4-6-13-22(20)29-16-24(28)26-19-10-8-9-18(15-19)25-27-21-12-5-7-14-23(21)30-25/h4-15,17H,3,16H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.45349  SlogP: 6.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401551  Sterimol/B1: 2.35687  Sterimol/B2: 3.6277  Sterimol/B3: 3.78906
  Sterimol/B4: 10.4533  Sterimol/L: 18.7054 
 
 Surface and Volume Properties
  Accessible surface: 728.116  Positive charged surface: 447.113  Negative charged surface: 281.003  Volume: 395.5
  Hydrophobic surface: 600.283  Hydrophilic surface: 127.833
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.