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PUBCHEM-ZINC02936470

 MMsINC code: MMs02962516
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2ccc(OCCC)cc2)ccc1O)C
InChI:   InChI=1/C25H24N2O4/c1-4-11-30-19-8-5-17(6-9-19)24(29)26-18-7-10-22(28)20(14-18)25-27-21-12-15(2)16(3)13-23(21)31-25/h5-10,12-14,28H,4,11H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.83579  SlogP: 5.85834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139309  Sterimol/B1: 2.51901  Sterimol/B2: 4.43022  Sterimol/B3: 4.77773
  Sterimol/B4: 7.76073  Sterimol/L: 23.404 
 
 Surface and Volume Properties
  Accessible surface: 744.674  Positive charged surface: 469.654  Negative charged surface: 275.02  Volume: 401.75
  Hydrophobic surface: 602.642  Hydrophilic surface: 142.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.