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AURORAFEINCHEMIE-ZINC04028338

 MMsINC code: MMs00462682
Type: Neutral
Formula: C26H36NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)\C=C\C1C(CCC=C1C)(C)C)c
2OC
InChI:   InChI=1/C26H36NO4/c1-17-8-7-12-26(2,3)20(17)10-9-19(28)15-21-23-18(11-13-27(21,4)5)14-22-24(25(23)29-6)31-16-30-22/h8-10,14,20-21H,7,11-13,15-16H2,1-6H3/q+1/b10-9+/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.34563  SlogP: 5.09087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183711  Sterimol/B1: 2.70779  Sterimol/B2: 3.65181  Sterimol/B3: 6.07132
  Sterimol/B4: 10.0359  Sterimol/L: 15.2149 
 
 Surface and Volume Properties
  Accessible surface: 672.281  Positive charged surface: 531.042  Negative charged surface: 141.239  Volume: 427.75
  Hydrophobic surface: 543.425  Hydrophilic surface: 128.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.