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AURORAFEINCHEMIE-ZINC01280234

 MMsINC code: MMs00448258
Type: Neutral
Formula: C24H30NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)CCc1ccc(OC)cc1)c2OC
InChI:   InChI=1/C24H30NO5/c1-25(2)12-11-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)8-5-16-6-9-19(27-3)10-7-16/h6-7,9-10,13,20H,5,8,11-12,14-15H2,1-4H3/q+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.506 g/mol  logS: -3.29024  SlogP: 3.79354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124818  Sterimol/B1: 3.27082  Sterimol/B2: 3.47105  Sterimol/B3: 6.10888
  Sterimol/B4: 9.33676  Sterimol/L: 17.441 
 
 Surface and Volume Properties
  Accessible surface: 666.625  Positive charged surface: 527.897  Negative charged surface: 138.727  Volume: 398.375
  Hydrophobic surface: 567.322  Hydrophilic surface: 99.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.