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ASINEX-ZINC00864937

 MMsINC code: MMs00199199
Type: Neutral
Formula: C25H33N3O5
SMILES:   O(CC(C)C)c1cc(NC(=O)C2N(\N=C\c3cc(O)c(OC)cc3)CCCC2)ccc1OC
InChI:   InChI=1/C25H33N3O5/c1-17(2)16-33-24-14-19(9-11-23(24)32-4)27-25(30)20-7-5-6-12-28(20)26-15-18-8-10-22(31-3)21(29)13-18/h8-11,13-15,17,20,29H,5-7,12,16H2,1-4H3,(H,27,30)/b26-15+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.555 g/mol  logS: -4.52915  SlogP: 4.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115568  Sterimol/B1: 4.56387  Sterimol/B2: 5.92596  Sterimol/B3: 7.5663
  Sterimol/B4: 7.67082  Sterimol/L: 19.4031 
 
 Surface and Volume Properties
  Accessible surface: 810.191  Positive charged surface: 627.562  Negative charged surface: 182.629  Volume: 449
  Hydrophobic surface: 661.188  Hydrophilic surface: 149.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.