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MMsINC code: MMs00316652

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(C(C)C)CC(O)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C16H26N2O2/c1-14(2)20-13-16(19)12-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,14,16,19H,8-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9098 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -1.92915	SlogP: 0.1774	Reactive groups: 0

Topological Properties
Globularity: 0.0411388	Sterimol/B1: 2.60989	Sterimol/B2: 3.22903	Sterimol/B3: 3.62293
Sterimol/B4: 4.96053	Sterimol/L: 18.9116

Surface and Volume Properties
Accessible surface: 571.666	Positive charged surface: 437.312	Negative charged surface: 134.355	Volume: 301.625
Hydrophobic surface: 471.469	Hydrophilic surface: 100.197

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:

MMs00316651
ASINEX-ZINC04190150