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PUBCHEM-ZINC05162586

 MMsINC code: MMs03218078
Type: Neutral
Formula: C22H23N4+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CCCN
InChI:   InChI=1/C22H22N4/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5-10,13-14,25H,4,11-12,23-24H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.454 g/mol  logS: -5.45099  SlogP: 3.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114226  Sterimol/B1: 2.561  Sterimol/B2: 3.43985  Sterimol/B3: 4.4075
  Sterimol/B4: 11.6143  Sterimol/L: 14.1008 
 
 Surface and Volume Properties
  Accessible surface: 587.666  Positive charged surface: 394.546  Negative charged surface: 179.247  Volume: 346.375
  Hydrophobic surface: 388.989  Hydrophilic surface: 198.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03218079
PUBCHEM-ZINC05162586