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MMsINC code: MMs00436590

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C[NH+]1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3/c1-12-5-7-13(8-6-12)16-15(17(22)24-2)14(19-18(23)20-16)11-21-9-3-4-10-21/h5-8,16H,3-4,9-11H2,1-2H3,(H2,19,20,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.00153 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.41	SlogP: 0.55022	Reactive groups: 0

Topological Properties
Globularity: 0.241988	Sterimol/B1: 2.62546	Sterimol/B2: 3.07888	Sterimol/B3: 6.23249
Sterimol/B4: 8.03493	Sterimol/L: 14.423

Surface and Volume Properties
Accessible surface: 566.197	Positive charged surface: 410.84	Negative charged surface: 155.357	Volume: 328.25
Hydrophobic surface: 436.498	Hydrophilic surface: 129.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00436589
ASINEX-ZINC05017485