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VITASM-ZINC04825020

 MMsINC code: MMs03966739
Type: Neutral
Formula: C25H24N2O4
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cc(ccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C25H24N2O4/c1-25(2,3)27-22(28)16-9-8-10-17(15-16)26-23(29)20-13-6-4-11-18(20)19-12-5-7-14-21(19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.87841  SlogP: 4.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110328  Sterimol/B1: 2.00547  Sterimol/B2: 5.36304  Sterimol/B3: 6.82476
  Sterimol/B4: 7.22778  Sterimol/L: 17.5425 
 
 Surface and Volume Properties
  Accessible surface: 693.245  Positive charged surface: 418.698  Negative charged surface: 272.882  Volume: 400
  Hydrophobic surface: 539.848  Hydrophilic surface: 153.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03966740
VITASM-ZINC04825020