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IFLAB-ZINC05300108

 MMsINC code: MMs02090638
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N1CCCc2c1cccc2)CC
InChI:   InChI=1/C25H24N2O4/c1-3-31-25(30)20-16(2)26-22(21(20)18-11-5-4-6-12-18)23(28)24(29)27-15-9-13-17-10-7-8-14-19(17)27/h4-8,10-12,14,26H,3,9,13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.01072  SlogP: 4.32889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593881  Sterimol/B1: 2.06888  Sterimol/B2: 5.02088  Sterimol/B3: 5.82975
  Sterimol/B4: 7.44887  Sterimol/L: 18.7781 
 
 Surface and Volume Properties
  Accessible surface: 702.68  Positive charged surface: 444.359  Negative charged surface: 258.32  Volume: 400.75
  Hydrophobic surface: 597.327  Hydrophilic surface: 105.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.