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ASINEX-ZINC04383591

 MMsINC code: MMs00328379
Type: Neutral
Formula: C21H25N8+
SMILES:   [NH+]1(CCC(n2nnc3c2cccc3)CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C21H24N8/c1-16-6-8-17(9-7-16)14-28-21(23-24-26-28)15-27-12-10-18(11-13-27)29-20-5-3-2-4-19(20)22-25-29/h2-9,18H,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.487 g/mol  logS: -3.16268  SlogP: 1.82282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111552  Sterimol/B1: 2.51739  Sterimol/B2: 3.86439  Sterimol/B3: 3.99173
  Sterimol/B4: 8.63933  Sterimol/L: 16.5928 
 
 Surface and Volume Properties
  Accessible surface: 611.095  Positive charged surface: 369.591  Negative charged surface: 207.202  Volume: 382.75
  Hydrophobic surface: 508.509  Hydrophilic surface: 102.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00328380
ASINEX-ZINC04383591