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MMsINC code: MMs03345483

Type: Ionized
Formula: C₁₉H₂₄N₅+

SMILES:

[NH+](CCc1nc(NCCc2ccncc2)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C19H23N5/c1-24(2)14-10-18-22-17-6-4-3-5-16(17)19(23-18)21-13-9-15-7-11-20-12-8-15/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2328 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -2.55372	SlogP: 1.36634	Reactive groups: 0

Topological Properties
Globularity: 0.0693039	Sterimol/B1: 2.45529	Sterimol/B2: 3.05432	Sterimol/B3: 4.36139
Sterimol/B4: 11.0131	Sterimol/L: 15.0204

Surface and Volume Properties
Accessible surface: 643.626	Positive charged surface: 495.609	Negative charged surface: 141.981	Volume: 341.5
Hydrophobic surface: 522.641	Hydrophilic surface: 120.985

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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Parent related molecule:

MMs03345482
PUBCHEM-ZINC05680035