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MMsINC code: MMs01949136

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C16H21N3O3/c1-3-21-14-6-5-12(9-15(14)22-4-2)16(20)18-8-7-13-10-17-11-19-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5568 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.84831	SlogP: 1.59867	Reactive groups: 0

Topological Properties
Globularity: 0.0179606	Sterimol/B1: 2.50436	Sterimol/B2: 2.55554	Sterimol/B3: 3.33164
Sterimol/B4: 8.60083	Sterimol/L: 18.5063

Surface and Volume Properties
Accessible surface: 622.851	Positive charged surface: 503.082	Negative charged surface: 119.77	Volume: 304.5
Hydrophobic surface: 415.259	Hydrophilic surface: 207.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs01949135
IBS-ZINC05452377