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MMsINC code: MMs01944330

Type: Neutral
Formula: C₂₀H₂₇N₆+

SMILES:

[NH+](CCCNc1nc(nc(c1)-c1ccccc1)-n1nc(cc1C)C)(C)C

InChI:

InChI=1/C20H26N6/c1-15-13-16(2)26(24-15)20-22-18(17-9-6-5-7-10-17)14-19(23-20)21-11-8-12-25(3)4/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4815 kcal/mol

Physical Properties
Molecular Weight: 351.478 g/mol	logS: -4.24834	SlogP: 1.89264	Reactive groups: 0

Topological Properties
Globularity: 0.0261947	Sterimol/B1: 3.05703	Sterimol/B2: 3.475	Sterimol/B3: 3.55669
Sterimol/B4: 10.7985	Sterimol/L: 18.2939

Surface and Volume Properties
Accessible surface: 699.324	Positive charged surface: 508.263	Negative charged surface: 186.492	Volume: 369.875
Hydrophobic surface: 575.004	Hydrophilic surface: 124.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01944331
IBS-ZINC05354184