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CHEMDIV-ZINC02358125

 MMsINC code: MMs00874381
Type: Neutral
Formula: C22H28N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)CC)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H26N6/c1-4-17-9-10-20-19(11-17)16(3)25-22(26-20)27-21-23-13-28(14-24-21)12-18-7-5-15(2)6-8-18/h5-11H,4,12-14H2,1-3H3,(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)=-116.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.508 g/mol  logS: -5.82754  SlogP: 0.52721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529765  Sterimol/B1: 2.91995  Sterimol/B2: 3.44176  Sterimol/B3: 4.28662
  Sterimol/B4: 9.1212  Sterimol/L: 17.0052 
 
 Surface and Volume Properties
  Accessible surface: 698.685  Positive charged surface: 498.08  Negative charged surface: 195.397  Volume: 386.375
  Hydrophobic surface: 554.674  Hydrophilic surface: 144.011
 
 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


MMs00874382
CHEMDIV-ZINC02358125