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CHEMDIV-ZINC00520793

 MMsINC code: MMs00854416
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H20N4/c1-25(2)16-13-11-15(12-14-16)21-23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)26(21)22/h3-14,21,23H,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -5.8812  SlogP: 4.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146577  Sterimol/B1: 4.02433  Sterimol/B2: 4.41478  Sterimol/B3: 5.07625
  Sterimol/B4: 7.85261  Sterimol/L: 15.5852 
 
 Surface and Volume Properties
  Accessible surface: 597.994  Positive charged surface: 415.159  Negative charged surface: 182.835  Volume: 347.625
  Hydrophobic surface: 544.403  Hydrophilic surface: 53.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00854417
CHEMDIV-ZINC00520793