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MMsINC code: MMs00085461

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1cc(cc(c1)C)C)CC

InChI:

InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-8-21(13-16)9-7-18(22)20-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,20,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.988 kcal/mol

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

Topological Properties
Globularity: 0.0303046	Sterimol/B1: 2.47259	Sterimol/B2: 4.62451	Sterimol/B3: 4.75581
Sterimol/B4: 5.00598	Sterimol/L: 21.3252

Surface and Volume Properties
Accessible surface: 667.859	Positive charged surface: 487.362	Negative charged surface: 180.497	Volume: 348
Hydrophobic surface: 550.706	Hydrophilic surface: 117.153

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:

MMs00085460
ASINEX-ZINC00178154