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PUBCHEM-ZINC04019664

 MMsINC code: MMs03087555
Type: Tautomer
Formula: C26H23N3O4
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCCn3ccnc3)C(=O)C/1=O)c1ccc(cc1)C)cc
cc2
InChI:   InChI=1/C26H23N3O4/c1-17-7-9-18(10-8-17)23-22(24(30)21-15-19-5-2-3-6-20(19)33-21)25(31)26(32)29(23)13-4-12-28-14-11-27-16-28/h2-3,5-11,14-16,23,30H,4,12-13H2,1H3/b24-22-/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.487 g/mol  logS: -6.42911  SlogP: 4.81162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151534  Sterimol/B1: 2.18548  Sterimol/B2: 2.43839  Sterimol/B3: 6.24539
  Sterimol/B4: 9.93628  Sterimol/L: 16.8887 
 
 Surface and Volume Properties
  Accessible surface: 678.294  Positive charged surface: 440.464  Negative charged surface: 234.665  Volume: 417.125
  Hydrophobic surface: 516  Hydrophilic surface: 162.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs03087553
PUBCHEM-ZINC04019664