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IFLAB-ZINC01792767

 MMsINC code: MMs01986607
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H22N2O4/c28-24(16-31-20-12-10-18(11-13-20)17-6-2-1-3-7-17)27-23(25(29)30)14-19-15-26-22-9-5-4-8-21(19)22/h1-13,15,23,26H,14,16H2,(H,27,28)(H,29,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.14932  SlogP: 4.02577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669407  Sterimol/B1: 3.80292  Sterimol/B2: 4.72352  Sterimol/B3: 4.95882
  Sterimol/B4: 7.19546  Sterimol/L: 20.3958 
 
 Surface and Volume Properties
  Accessible surface: 720.792  Positive charged surface: 383.266  Negative charged surface: 322.25  Volume: 398.25
  Hydrophobic surface: 551.795  Hydrophilic surface: 168.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01986608
IFLAB-ZINC01792767