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ASINEX-ZINC03876439

 MMsINC code: MMs00290963
Type: Neutral
Formula: C18H21N4+
SMILES:   [nH+]1c2c(n(C)c1N=Nc1c(C)c(cc(C)c1C)C)cccc2
InChI:   InChI=1/C18H20N4/c1-11-10-12(2)14(4)17(13(11)3)20-21-18-19-15-8-6-7-9-16(15)22(18)5/h6-10H,1-5H3/p+1/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -5.43752  SlogP: 5.00068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112858  Sterimol/B1: 2.2965  Sterimol/B2: 4.38273  Sterimol/B3: 4.50487
  Sterimol/B4: 7.28104  Sterimol/L: 15.7368 
 
 Surface and Volume Properties
  Accessible surface: 569.102  Positive charged surface: 383.962  Negative charged surface: 185.14  Volume: 308.5
  Hydrophobic surface: 506.895  Hydrophilic surface: 62.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00290964
ASINEX-ZINC03876439