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CHEMDIV-ZINC02420940

 MMsINC code: MMs00875363
Type: Neutral
Formula: C22H28N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)CC)C)CCc1ccccc1
InChI:   InChI=1/C22H26N6/c1-3-17-9-10-20-19(13-17)16(2)25-22(26-20)27-21-23-14-28(15-24-21)12-11-18-7-5-4-6-8-18/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,23,24,25,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-107.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.508 g/mol  logS: -5.41509  SlogP: -0.00514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317919  Sterimol/B1: 2.12206  Sterimol/B2: 2.81858  Sterimol/B3: 4.36868
  Sterimol/B4: 8.31619  Sterimol/L: 20.633 
 
 Surface and Volume Properties
  Accessible surface: 699.549  Positive charged surface: 495.198  Negative charged surface: 199.235  Volume: 387.375
  Hydrophobic surface: 554.049  Hydrophilic surface: 145.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00875364
CHEMDIV-ZINC02420940