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IBS-ZINC04816041

 MMsINC code: MMs01898152
Type: Neutral
Formula: C18H21N4+
SMILES:   [nH+]1c2c(n(CC)c1N=Nc1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C18H20N4/c1-5-22-16-9-7-6-8-15(16)19-18(22)21-20-17-13(3)10-12(2)11-14(17)4/h6-11H,5H2,1-4H3/p+1/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -5.29081  SlogP: 5.08236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122158  Sterimol/B1: 2.31809  Sterimol/B2: 3.00468  Sterimol/B3: 5.19229
  Sterimol/B4: 7.40326  Sterimol/L: 16.718 
 
 Surface and Volume Properties
  Accessible surface: 569.125  Positive charged surface: 367.517  Negative charged surface: 201.609  Volume: 310.25
  Hydrophobic surface: 499.043  Hydrophilic surface: 70.082
 
 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


MMs01898153
IBS-ZINC04816041