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MMsINC code: MMs01678886

Type: Neutral
Formula: C₁₆H₂₀N₃O₃+

SMILES:

o1nc(cc1NC(=O)C[NH+]1CCOCC1)-c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O3/c1-12-2-4-13(5-3-12)14-10-16(22-18-14)17-15(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7068 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.57866	SlogP: 0.50362	Reactive groups: 0

Topological Properties
Globularity: 0.023661	Sterimol/B1: 3.35752	Sterimol/B2: 3.43347	Sterimol/B3: 3.55256
Sterimol/B4: 3.57464	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 577.235	Positive charged surface: 401.931	Negative charged surface: 175.304	Volume: 295.375
Hydrophobic surface: 451.474	Hydrophilic surface: 125.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01678887
ENAMINE-ZINC06587148