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ASINEX-ZINC04866233

 MMsINC code: MMs00389781
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)C(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C26H37NO3/c1-25(2,3)21-16-19(17-22(24(21)28)26(4,5)6)23(27-12-14-30-15-13-27)18-8-10-20(29-7)11-9-18/h8-11,16-17,23,28H,12-15H2,1-7H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -6.39201  SlogP: 4.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463258  Sterimol/B1: 2.13122  Sterimol/B2: 4.81817  Sterimol/B3: 8.17021
  Sterimol/B4: 9.54631  Sterimol/L: 14.4017 
 
 Surface and Volume Properties
  Accessible surface: 722.441  Positive charged surface: 561.325  Negative charged surface: 161.116  Volume: 450.25
  Hydrophobic surface: 589.18  Hydrophilic surface: 133.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00389780
ASINEX-ZINC04866233