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MMsINC code: MMs00084974

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1cc(ccc1C)C)CC

InChI:

InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-10-21(13-16)11-9-18(22)20-17-12-14(2)7-8-15(17)3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4937 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.02102	SlogP: 1.49004	Reactive groups: 0

Topological Properties
Globularity: 0.0334368	Sterimol/B1: 2.46007	Sterimol/B2: 4.44329	Sterimol/B3: 5.0146
Sterimol/B4: 5.17073	Sterimol/L: 20.9375

Surface and Volume Properties
Accessible surface: 659.005	Positive charged surface: 479.625	Negative charged surface: 179.38	Volume: 348.625
Hydrophobic surface: 552.621	Hydrophilic surface: 106.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00084973
ASINEX-ZINC00176318