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PUBCHEM-ZINC03814214

 MMsINC code: MMs03076995
Type: Neutral
Formula: C21H42N3O3+3
SMILES:   O(CC[N+](C)(C)C)c1c(OCC[N+](C)(C)C)cccc1OCC[N+](C)(C)C
InChI:   InChI=1/C21H42N3O3/c1-22(2,3)13-16-25-19-11-10-12-20(26-17-14-23(4,5)6)21(19)27-18-15-24(7,8)9/h10-12H,13-18H2,1-9H3/q+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.585 g/mol  logS: -0.83855  SlogP: 1.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734374  Sterimol/B1: 2.54087  Sterimol/B2: 4.47395  Sterimol/B3: 4.57341
  Sterimol/B4: 8.21852  Sterimol/L: 16.9686 
 
 Surface and Volume Properties
  Accessible surface: 641.131  Positive charged surface: 598.115  Negative charged surface: 43.0163  Volume: 418.375
  Hydrophobic surface: 513.369  Hydrophilic surface: 127.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.