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MMsINC code: MMs00100351

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1574 kcal/mol

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

Topological Properties
Globularity: 0.0280838	Sterimol/B1: 2.51157	Sterimol/B2: 3.6304	Sterimol/B3: 4.97209
Sterimol/B4: 4.98253	Sterimol/L: 21.9179

Surface and Volume Properties
Accessible surface: 657.774	Positive charged surface: 474.801	Negative charged surface: 182.973	Volume: 348.125
Hydrophobic surface: 540.497	Hydrophilic surface: 117.277

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:

MMs00100350
ASINEX-ZINC00254767