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NCID-ZINC01568219

 MMsINC code: MMs02229150
Type: Neutral
Formula: C22H26N4+2
SMILES:   [nH+]1c2c(ccc3c2ccc2c3[nH+]c(cc2N(C)C)C)c(N(C)C)cc1C
InChI:   InChI=1/C22H24N4/c1-13-11-19(25(3)4)17-9-8-16-15(21(17)23-13)7-10-18-20(26(5)6)12-14(2)24-22(16)18/h7-12H,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -4.87266  SlogP: 3.52324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463968  Sterimol/B1: 2.20404  Sterimol/B2: 3.48006  Sterimol/B3: 3.56111
  Sterimol/B4: 9.50076  Sterimol/L: 15.4193 
 
 Surface and Volume Properties
  Accessible surface: 631.171  Positive charged surface: 499.472  Negative charged surface: 113.968  Volume: 364.375
  Hydrophobic surface: 588.019  Hydrophilic surface: 43.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02229151
NCID-ZINC01568219