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NCID-ZINC05698973

 MMsINC code: MMs02486047
Type: Ionized
Formula: C22H41N3O+2
SMILES:   O=C(NCC(CC[NH+](CC)CC)(CC[NH+](CC)CC)c1ccccc1)C
InChI:   InChI=1/C22H39N3O/c1-6-24(7-2)17-15-22(19-23-20(5)26,16-18-25(8-3)9-4)21-13-11-10-12-14-21/h10-14H,6-9,15-19H2,1-5H3,(H,23,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.59 g/mol  logS: -2.80834  SlogP: 0.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188667  Sterimol/B1: 3.24023  Sterimol/B2: 5.07848  Sterimol/B3: 5.66787
  Sterimol/B4: 8.44763  Sterimol/L: 14.6764 
 
 Surface and Volume Properties
  Accessible surface: 686.785  Positive charged surface: 516.742  Negative charged surface: 170.043  Volume: 423.375
  Hydrophobic surface: 553.406  Hydrophilic surface: 133.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02486046
NCID-ZINC05698973