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MMsINC code: MMs00100349

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1cc(C)c(cc1)C)CC

InChI:

InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-10-21(13-16)11-9-18(22)20-17-8-7-14(2)15(3)12-17/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)=26.1585 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.33447	SlogP: 1.49004	Reactive groups: 0

Topological Properties
Globularity: 0.0278759	Sterimol/B1: 2.51311	Sterimol/B2: 3.62357	Sterimol/B3: 4.96049
Sterimol/B4: 5.00264	Sterimol/L: 21.9148

Surface and Volume Properties
Accessible surface: 663.962	Positive charged surface: 477.737	Negative charged surface: 186.226	Volume: 348.5
Hydrophobic surface: 547.991	Hydrophilic surface: 115.971

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:

MMs00100348
ASINEX-ZINC00254763