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CHEMBRIDGE-ZINC01188267

 MMsINC code: MMs00684042
Type: Neutral
Formula: C26H25N3O4
SMILES:   O(C)c1ccc(NC(=O)\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(OCC)=O)C)\C#N)
cc1
InChI:   InChI=1/C26H25N3O4/c1-5-33-26(31)19-6-10-23(11-7-19)29-17(2)14-20(18(29)3)15-21(16-27)25(30)28-22-8-12-24(32-4)13-9-22/h6-15H,5H2,1-4H3,(H,28,30)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -5.79484  SlogP: 4.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191566  Sterimol/B1: 2.43174  Sterimol/B2: 2.50697  Sterimol/B3: 4.95462
  Sterimol/B4: 7.90838  Sterimol/L: 25.4606 
 
 Surface and Volume Properties
  Accessible surface: 778.045  Positive charged surface: 485.074  Negative charged surface: 292.972  Volume: 433.375
  Hydrophobic surface: 608.309  Hydrophilic surface: 169.736
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.