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MMsINC code: MMs01936332

Type: Neutral
Formula: C₁₉H₂₆N₅+

SMILES:

[NH+](CCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C)(C)C

InChI:

InChI=1/C19H25N5/c1-14-15(2)24(12-16-8-6-5-7-9-16)19-17(14)18(21-13-22-19)20-10-11-23(3)4/h5-9,13H,10-12H2,1-4H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1791 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -3.93169	SlogP: 1.91924	Reactive groups: 0

Topological Properties
Globularity: 0.0683735	Sterimol/B1: 2.36797	Sterimol/B2: 3.81596	Sterimol/B3: 3.99999
Sterimol/B4: 7.539	Sterimol/L: 18.2252

Surface and Volume Properties
Accessible surface: 616.404	Positive charged surface: 476.43	Negative charged surface: 134.893	Volume: 346.5
Hydrophobic surface: 487.682	Hydrophilic surface: 128.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01936333
IBS-ZINC05270902