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CHEMDIV-ZINC06753084

 MMsINC code: MMs01016249
Type: Neutral
Formula: C22H23N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N6/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)27-11-13-28(14-12-27)22-19-21(24-15-23-19)25-16-26-22/h1-10,15-16,20H,11-14H2,(H,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.468 g/mol  logS: -5.26875  SlogP: 1.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877623  Sterimol/B1: 2.28794  Sterimol/B2: 3.39601  Sterimol/B3: 4.36936
  Sterimol/B4: 9.5845  Sterimol/L: 15.9446 
 
 Surface and Volume Properties
  Accessible surface: 642.772  Positive charged surface: 470.393  Negative charged surface: 172.378  Volume: 372.25
  Hydrophobic surface: 518.033  Hydrophilic surface: 124.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01016250
CHEMDIV-ZINC06753084


MMs01016251
CHEMDIV-ZINC06753084