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MMsINC code: MMs01682029

Type: Neutral
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1cc(c2c1cccc2)\C=N\O

InChI:

InChI=1/C16H21N3O3/c20-14(11-18-5-7-22-8-6-18)12-19-10-13(9-17-21)15-3-1-2-4-16(15)19/h1-4,9-10,14,20-21H,5-8,11-12H2/p+1/b17-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0254 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -1.35256	SlogP: -0.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0933566	Sterimol/B1: 3.01643	Sterimol/B2: 3.20715	Sterimol/B3: 4.68479
Sterimol/B4: 7.20593	Sterimol/L: 16.226

Surface and Volume Properties
Accessible surface: 556.643	Positive charged surface: 408.688	Negative charged surface: 142.849	Volume: 301
Hydrophobic surface: 402.942	Hydrophilic surface: 153.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01682030
ENAMINE-ZINC06590784