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AURORAFEINCHEMIE-ZINC01711018

 MMsINC code: MMs00448848
Type: Neutral
Formula: C22H27N2O3+
SMILES:   O1CC=C2C3C(C4Nc5c(C46C([N+](C2)(CC6)C)C3)cccc5)C1CC(O)=O
InChI:   InChI=1/C22H26N2O3/c1-24-8-7-22-15-4-2-3-5-16(15)23-21(22)20-14(10-18(22)24)13(12-24)6-9-27-17(20)11-19(25)26/h2-6,14,17-18,20-21,23H,7-12H2,1H3/p+1/t14-,17-,18-,20-,21-,22+,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -2.24936  SlogP: 2.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227388  Sterimol/B1: 2.15762  Sterimol/B2: 3.66274  Sterimol/B3: 4.54673
  Sterimol/B4: 8.86117  Sterimol/L: 13.8903 
 
 Surface and Volume Properties
  Accessible surface: 535.544  Positive charged surface: 392.029  Negative charged surface: 143.515  Volume: 344.5
  Hydrophobic surface: 376.526  Hydrophilic surface: 159.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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


MMs00448849
AURORAFEINCHEMIE-ZINC01711018