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CHEMDIV-ZINC06781621

 MMsINC code: MMs01021896
Type: Neutral
Formula: C20H29N6+
SMILES:   [NH+]1(CCCCC1CC)CCCNc1nc2n(c3c(c2nn1)cccc3)C
InChI:   InChI=1/C20H28N6/c1-3-15-9-6-7-13-26(15)14-8-12-21-20-22-19-18(23-24-20)16-10-4-5-11-17(16)25(19)2/h4-5,10-11,15H,3,6-9,12-14H2,1-2H3,(H,21,22,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.494 g/mol  logS: -4.80105  SlogP: 2.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197158  Sterimol/B1: 2.44235  Sterimol/B2: 2.5212  Sterimol/B3: 4.02923
  Sterimol/B4: 7.58469  Sterimol/L: 20.5094 
 
 Surface and Volume Properties
  Accessible surface: 665.101  Positive charged surface: 498.832  Negative charged surface: 160.981  Volume: 365
  Hydrophobic surface: 548.162  Hydrophilic surface: 116.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01021897
CHEMDIV-ZINC06781621