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IBS-ZINC04122134

 MMsINC code: MMs01881168
Type: Ionized
Formula: C22H26NO3+
SMILES:   O1CCOc2c1cc(cc2)C(=O)CC[NH+]1CC(C(C1)C)c1ccccc1
InChI:   InChI=1/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3/p+1/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -3.95112  SlogP: 2.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347418  Sterimol/B1: 2.29818  Sterimol/B2: 3.61093  Sterimol/B3: 4.64143
  Sterimol/B4: 5.46217  Sterimol/L: 21.367 
 
 Surface and Volume Properties
  Accessible surface: 639.555  Positive charged surface: 453.638  Negative charged surface: 185.917  Volume: 360.25
  Hydrophobic surface: 548.56  Hydrophilic surface: 90.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01881167
IBS-ZINC04122134