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IBS-ZINC01738439

 MMsINC code: MMs01771968
Type: Neutral
Formula: C21H30NO3+
SMILES:   O1c2c3C4(C1CC(O)C=C4)CC[N+](Cc3ccc2OC)(CCCC)C
InChI:   InChI=1/C21H30NO3/c1-4-5-11-22(2)12-10-21-9-8-16(23)13-18(21)25-20-17(24-3)7-6-15(14-22)19(20)21/h6-9,16,18,23H,4-5,10-14H2,1-3H3/q+1/t16-,18-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -3.2084  SlogP: 3.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425229  Sterimol/B1: 2.23015  Sterimol/B2: 2.24996  Sterimol/B3: 7.04675
  Sterimol/B4: 10.0449  Sterimol/L: 12.3268 
 
 Surface and Volume Properties
  Accessible surface: 568.669  Positive charged surface: 455.821  Negative charged surface: 112.849  Volume: 343.875
  Hydrophobic surface: 439.73  Hydrophilic surface: 128.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.