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PUBCHEM-ZINC05140641

 MMsINC code: MMs03212367
Type: Ionized
Formula: C22H33N5+2
SMILES:   [NH3+]CCNCCC[n+]1c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2
InChI:   InChI=1/C22H32N5/c1-25(2)19-8-6-17-14-18-7-9-20(26(3)4)16-22(18)27(21(17)15-19)13-5-11-24-12-10-23/h6-9,14-16,24H,5,10-13,23H2,1-4H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.541 g/mol  logS: -3.18022  SlogP: 1.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587843  Sterimol/B1: 3.22718  Sterimol/B2: 3.40399  Sterimol/B3: 6.40903
  Sterimol/B4: 9.21937  Sterimol/L: 16.6482 
 
 Surface and Volume Properties
  Accessible surface: 695.609  Positive charged surface: 592.5  Negative charged surface: 92.7855  Volume: 396.25
  Hydrophobic surface: 579.941  Hydrophilic surface: 115.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03212366
PUBCHEM-ZINC05140641