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IBS-ZINC06624427

 MMsINC code: MMs01958501
Type: Neutral
Formula: C19H24NO3+
SMILES:   O1C2C34C(C([N+](CC3)(C)C)Cc3c4c1c(OC)cc3)C=CC2O
InChI:   InChI=1/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1/t12-,13+,14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -1.92922  SlogP: 1.64567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228536  Sterimol/B1: 2.18283  Sterimol/B2: 3.78252  Sterimol/B3: 4.43658
  Sterimol/B4: 7.35646  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 493.92  Positive charged surface: 413.094  Negative charged surface: 80.8267  Volume: 297.625
  Hydrophobic surface: 379.97  Hydrophilic surface: 113.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.