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MMsINC code: MMs00074892

Type: Ionized
Formula: C₁₈H₂₄N₃O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C18H23N3O4/c1-2-21-17(22)10-14(18(21)23)20-7-5-19(6-8-20)11-13-3-4-15-16(9-13)25-12-24-15/h3-4,9,14H,2,5-8,10-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5781 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -2.04563	SlogP: -0.4704	Reactive groups: 0

Topological Properties
Globularity: 0.110539	Sterimol/B1: 2.53063	Sterimol/B2: 3.77808	Sterimol/B3: 3.94838
Sterimol/B4: 8.42688	Sterimol/L: 14.8057

Surface and Volume Properties
Accessible surface: 593.218	Positive charged surface: 433.465	Negative charged surface: 159.753	Volume: 330.25
Hydrophobic surface: 429.569	Hydrophilic surface: 163.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00074891
ASINEX-ZINC00100605