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IBS-ZINC01322484

 MMsINC code: MMs01767287
Type: Neutral
Formula: C26H30NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[N+](Cc1ccccc1)(C)C2Cc1ccc(O)cc1
InChI:   InChI=1/C26H29NO3/c1-27(18-20-7-5-4-6-8-20)14-13-21-16-25(29-2)26(30-3)17-23(21)24(27)15-19-9-11-22(28)12-10-19/h4-12,16-17,24H,13-15,18H2,1-3H3/p+1/t24-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -4.6459  SlogP: 5.25794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117455  Sterimol/B1: 2.5465  Sterimol/B2: 4.91046  Sterimol/B3: 6.57753
  Sterimol/B4: 6.75929  Sterimol/L: 16.2122 
 
 Surface and Volume Properties
  Accessible surface: 644.321  Positive charged surface: 467.385  Negative charged surface: 176.936  Volume: 408.375
  Hydrophobic surface: 557.703  Hydrophilic surface: 86.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.