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CHEMDIV-ZINC06781673

 MMsINC code: MMs01021928
Type: Neutral
Formula: C22H25N6+
SMILES:   [NH+]1(CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)CC)Cc1ccccc1
InChI:   InChI=1/C22H24N6/c1-2-28-19-11-7-6-10-18(19)20-21(28)23-22(25-24-20)27-14-12-26(13-15-27)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.484 g/mol  logS: -5.69105  SlogP: 2.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349084  Sterimol/B1: 2.53346  Sterimol/B2: 2.76023  Sterimol/B3: 4.53453
  Sterimol/B4: 7.79902  Sterimol/L: 19.5912 
 
 Surface and Volume Properties
  Accessible surface: 661.434  Positive charged surface: 449.026  Negative charged surface: 207.521  Volume: 380.375
  Hydrophobic surface: 556.808  Hydrophilic surface: 104.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01021929
CHEMDIV-ZINC06781673