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CHEMSTAR-ZINC04089520

 MMsINC code: MMs01101366
Type: Neutral
Formula: C25H28N6O4
SMILES:   O(CCCCC)c1ccc(N\C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)\Nc2nc(cc(n
2)C)C)cc1
InChI:   InChI=1/C25H28N6O4/c1-4-5-6-15-35-22-13-9-20(10-14-22)28-25(30-24-26-17(2)16-18(3)27-24)29-23(32)19-7-11-21(12-8-19)31(33)34/h7-14,16H,4-6,15H2,1-3H3,(H2,26,27,28,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.537 g/mol  logS: -8.03344  SlogP: 5.29104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171294  Sterimol/B1: 2.67685  Sterimol/B2: 3.26217  Sterimol/B3: 4.74506
  Sterimol/B4: 10.5005  Sterimol/L: 22.0984 
 
 Surface and Volume Properties
  Accessible surface: 818.571  Positive charged surface: 486.345  Negative charged surface: 332.226  Volume: 449.875
  Hydrophobic surface: 627.658  Hydrophilic surface: 190.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.