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IBS-ZINC02448943

 MMsINC code: MMs01867842
Type: Neutral
Formula: C24H40N5+3
SMILES:   [NH+](CCCNc1nc([n+](c2c1CCCC2)CCC[NH+](C)C)-c1ccccc1)(C)C
InChI:   InChI=1/C24H37N5/c1-27(2)17-10-16-25-23-21-14-8-9-15-22(21)29(19-11-18-28(3)4)24(26-23)20-12-6-5-7-13-20/h5-7,12-13H,8-11,14-19H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.619 g/mol  logS: -4.19009  SlogP: 0.66234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686317  Sterimol/B1: 3.21684  Sterimol/B2: 5.53617  Sterimol/B3: 5.89883
  Sterimol/B4: 8.48855  Sterimol/L: 19.9943 
 
 Surface and Volume Properties
  Accessible surface: 774.262  Positive charged surface: 676.066  Negative charged surface: 97.273  Volume: 444.375
  Hydrophobic surface: 626.872  Hydrophilic surface: 147.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01867843
IBS-ZINC02448943