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ASINEX-ZINC04042364

 MMsINC code: MMs00298040
Type: Tautomer
Formula: C26H36N2O3
SMILES:   O=C1C2C(=NC(=C)C(C(OCCCCC)=O)C2c2ccc(N(C)C)cc2)CC(C1)(C)C
InChI:   InChI=1/C26H36N2O3/c1-7-8-9-14-31-25(30)22-17(2)27-20-15-26(3,4)16-21(29)24(20)23(22)18-10-12-19(13-11-18)28(5)6/h10-13,22-24H,2,7-9,14-16H2,1,3-6H3/t22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -5.31541  SlogP: 5.1594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822548  Sterimol/B1: 4.35466  Sterimol/B2: 4.47059  Sterimol/B3: 5.17788
  Sterimol/B4: 7.54092  Sterimol/L: 20.4593 
 
 Surface and Volume Properties
  Accessible surface: 733.93  Positive charged surface: 573.935  Negative charged surface: 159.996  Volume: 435.375
  Hydrophobic surface: 614.714  Hydrophilic surface: 119.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00298038
ASINEX-ZINC04042364