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CHEMSTAR-ZINC00092235

 MMsINC code: MMs01072823
Type: Neutral
Formula: C22H24N4
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N4/c1-3-7-21-19(5-1)17(13-23-21)15-25-9-11-26(12-10-25)16-18-14-24-22-8-4-2-6-20(18)22/h1-8,13-14,23-24H,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -3.65076  SlogP: 4.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105171  Sterimol/B1: 2.85423  Sterimol/B2: 4.03774  Sterimol/B3: 4.82426
  Sterimol/B4: 5.45765  Sterimol/L: 17.9965 
 
 Surface and Volume Properties
  Accessible surface: 626.129  Positive charged surface: 415.46  Negative charged surface: 202.565  Volume: 350.875
  Hydrophobic surface: 529.348  Hydrophilic surface: 96.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01072824
CHEMSTAR-ZINC00092235