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CHEMSTAR-ZINC04091889

 MMsINC code: MMs01102187
Type: Neutral
Formula: C25H31N3O4
SMILES:   O(CCCCCC)c1ccc(OCCn2cc(c3c2cccc3)\C=N\NC(OC)=O)cc1
InChI:   InChI=1/C25H31N3O4/c1-3-4-5-8-16-31-21-11-13-22(14-12-21)32-17-15-28-19-20(18-26-27-25(29)30-2)23-9-6-7-10-24(23)28/h6-7,9-14,18-19H,3-5,8,15-17H2,1-2H3,(H,27,29)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.54 g/mol  logS: -6.00072  SlogP: 5.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491973  Sterimol/B1: 3.14447  Sterimol/B2: 4.53388  Sterimol/B3: 5.50889
  Sterimol/B4: 9.83589  Sterimol/L: 24.2288 
 
 Surface and Volume Properties
  Accessible surface: 832.446  Positive charged surface: 582.504  Negative charged surface: 244.644  Volume: 439.75
  Hydrophobic surface: 683.515  Hydrophilic surface: 148.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.