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CHEMSTAR-ZINC04180156

 MMsINC code: MMs01110516
Type: Neutral
Formula: C26H28N4O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4O4/c1-5-32-23-14-18(15-24(33-6-2)25(23)34-7-3)26(31)27-19-10-13-21-22(16-19)29-30(28-21)20-11-8-17(4)9-12-20/h8-16H,5-7H2,1-4H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.534 g/mol  logS: -6.45121  SlogP: 5.17732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219455  Sterimol/B1: 2.52863  Sterimol/B2: 3.09412  Sterimol/B3: 3.92055
  Sterimol/B4: 11.2654  Sterimol/L: 23.5401 
 
 Surface and Volume Properties
  Accessible surface: 821.161  Positive charged surface: 533.865  Negative charged surface: 287.296  Volume: 445.25
  Hydrophobic surface: 660.211  Hydrophilic surface: 160.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.