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IBS-ZINC01830713

 MMsINC code: MMs01778011
Type: Neutral
Formula: C23H28NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)c1c(OC)cccc1OC)c2OC
InChI:   InChI=1/C23H28NO6/c1-24(2)10-9-14-11-19-22(30-13-29-19)23(28-5)20(14)15(24)12-16(25)21-17(26-3)7-6-8-18(21)27-4/h6-8,11,15H,9-10,12-13H2,1-5H3/q+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -3.39723  SlogP: 3.48317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164734  Sterimol/B1: 2.78273  Sterimol/B2: 3.95144  Sterimol/B3: 4.94009
  Sterimol/B4: 8.34141  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 639.075  Positive charged surface: 534.787  Negative charged surface: 104.288  Volume: 388.375
  Hydrophobic surface: 545.664  Hydrophilic surface: 93.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.