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MMsINC code: MMs00416294

Type: Ionized
Formula: C₁₉H₂₅N₄O₃+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc(cc(OCC)n1)C

InChI:

InChI=1/C19H24N4O3/c1-3-24-18-10-14(2)20-19(21-18)23-8-6-22(7-9-23)12-15-4-5-16-17(11-15)26-13-25-16/h4-5,10-11H,3,6-9,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7822 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.56447	SlogP: 1.08392	Reactive groups: 0

Topological Properties
Globularity: 0.0556768	Sterimol/B1: 2.56083	Sterimol/B2: 3.70223	Sterimol/B3: 4.3492
Sterimol/B4: 8.57876	Sterimol/L: 18.8602

Surface and Volume Properties
Accessible surface: 647.592	Positive charged surface: 499.69	Negative charged surface: 147.901	Volume: 350.75
Hydrophobic surface: 507.786	Hydrophilic surface: 139.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00416293
ASINEX-ZINC04967463