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ASINEX-ZINC00643824

 MMsINC code: MMs00144758
Type: Neutral
Formula: C25H26N2O5
SMILES:   O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OC)c(OCc2ccc(cc2)C)cc1
InChI:   InChI=1/C25H26N2O5/c1-5-30-25(28)22-16(3)32-24(27)19(13-26)23(22)18-10-11-20(21(12-18)29-4)31-14-17-8-6-15(2)7-9-17/h6-12,23H,5,14,27H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.492 g/mol  logS: -6.15631  SlogP: 4.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147093  Sterimol/B1: 2.48601  Sterimol/B2: 3.98384  Sterimol/B3: 6.67568
  Sterimol/B4: 10.9905  Sterimol/L: 17.9288 
 
 Surface and Volume Properties
  Accessible surface: 751.336  Positive charged surface: 486.876  Negative charged surface: 264.46  Volume: 420.625
  Hydrophobic surface: 564.897  Hydrophilic surface: 186.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.