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PUBCHEM-ZINC05807959

 MMsINC code: MMs03394070
Type: Ionized
Formula: C23H36FN2O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CC(O)COC1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/p+1/t17-,18-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.551 g/mol  logS: -3.74589  SlogP: 2.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492315  Sterimol/B1: 2.22395  Sterimol/B2: 2.67829  Sterimol/B3: 5.15886
  Sterimol/B4: 6.55839  Sterimol/L: 20.7648 
 
 Surface and Volume Properties
  Accessible surface: 674.928  Positive charged surface: 502.799  Negative charged surface: 172.128  Volume: 407.25
  Hydrophobic surface: 582.54  Hydrophilic surface: 92.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03394069
PUBCHEM-ZINC05807959