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NCID-ZINC01651370

 MMsINC code: MMs02290804
Type: Neutral
Formula: C26H21N3O6
SMILES:   O(c1nc2c(nc1-c1ccccc1)cccc2)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=
O
InChI:   InChI=1/C26H21N3O6/c30-22(31)15-14-21(26(33)34)28-24(32)17-10-12-18(13-11-17)35-25-23(16-6-2-1-3-7-16)27-19-8-4-5-9-20(19)29-25/h1-13,21H,14-15H2,(H,28,32)(H,30,31)(H,33,34)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.469 g/mol  logS: -5.39473  SlogP: 4.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383303  Sterimol/B1: 2.52887  Sterimol/B2: 3.53261  Sterimol/B3: 4.35308
  Sterimol/B4: 11.5056  Sterimol/L: 18.4656 
 
 Surface and Volume Properties
  Accessible surface: 773.985  Positive charged surface: 427.661  Negative charged surface: 341.602  Volume: 427.625
  Hydrophobic surface: 523.847  Hydrophilic surface: 250.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs02290805
NCID-ZINC01651370