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MMsINC code: MMs01937284

Type: Ionized
Formula: C₁₉H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1

InChI:

InChI=1/C19H24N6O/c1-14-15(2)25(16-3-5-20-6-4-16)19-17(14)18(22-13-23-19)21-7-8-24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.863 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -3.02099	SlogP: 0.75934	Reactive groups: 0

Topological Properties
Globularity: 0.0234529	Sterimol/B1: 2.35739	Sterimol/B2: 2.99363	Sterimol/B3: 3.38321
Sterimol/B4: 7.78891	Sterimol/L: 19.0933

Surface and Volume Properties
Accessible surface: 630.775	Positive charged surface: 510.067	Negative charged surface: 115.34	Volume: 353.625
Hydrophobic surface: 511.393	Hydrophilic surface: 119.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01937283
IBS-ZINC05302816