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PUBCHEM-ZINC06908977

 MMsINC code: MMs03899473
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1cc2c(nc1O)cc(cc2)C)\C(=O)NC(C)C
InChI:   InChI=1/C24H25N3O4/c1-14(2)25-24(30)21(27-22(28)16-7-9-19(31-4)10-8-16)13-18-12-17-6-5-15(3)11-20(17)26-23(18)29/h5-14H,1-4H3,(H,25,30)(H,26,29)(H,27,28)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.75942  SlogP: 3.55292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711012  Sterimol/B1: 2.4322  Sterimol/B2: 2.98416  Sterimol/B3: 4.18956
  Sterimol/B4: 11.1457  Sterimol/L: 17.0511 
 
 Surface and Volume Properties
  Accessible surface: 712.656  Positive charged surface: 452.818  Negative charged surface: 254.73  Volume: 405.25
  Hydrophobic surface: 523.865  Hydrophilic surface: 188.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.