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ASINEX-ZINC04966689

 MMsINC code: MMs00415477
Type: Neutral
Formula: C23H26N7+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2n(nnc12)Cc1ccccc1)C)Cc1ccccc1
InChI:   InChI=1/C23H25N7/c1-18-24-22(29-14-12-28(13-15-29)16-19-8-4-2-5-9-19)21-23(25-18)30(27-26-21)17-20-10-6-3-7-11-20/h2-11H,12-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.51 g/mol  logS: -4.50713  SlogP: 2.01592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780178  Sterimol/B1: 2.31602  Sterimol/B2: 3.37643  Sterimol/B3: 5.12131
  Sterimol/B4: 9.67928  Sterimol/L: 18.0517 
 
 Surface and Volume Properties
  Accessible surface: 701.269  Positive charged surface: 478.437  Negative charged surface: 222.832  Volume: 402.25
  Hydrophobic surface: 595.604  Hydrophilic surface: 105.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00415478
ASINEX-ZINC04966689