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IBS-ZINC01280309

 MMsINC code: MMs01765912
Type: Neutral
Formula: C23H28NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)CCc1ccc(O)cc1)c2OC
InChI:   InChI=1/C23H27NO5/c1-24(2)11-10-16-12-20-22(29-14-28-20)23(27-3)21(16)19(24)13-18(26)9-6-15-4-7-17(25)8-5-15/h4-5,7-8,12,19H,6,9-11,13-14H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -2.87791  SlogP: 3.49054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16241  Sterimol/B1: 3.31508  Sterimol/B2: 3.56829  Sterimol/B3: 6.17042
  Sterimol/B4: 9.26608  Sterimol/L: 15.8915 
 
 Surface and Volume Properties
  Accessible surface: 638.282  Positive charged surface: 483.179  Negative charged surface: 155.103  Volume: 379.125
  Hydrophobic surface: 496.829  Hydrophilic surface: 141.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.