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MMsINC code: MMs01299346

Type: Neutral
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O(C(=O)c1[nH+]c([nH]c1C)C(O)c1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C16H21N3O3/c1-5-22-16(21)13-10(2)17-15(18-13)14(20)11-6-8-12(9-7-11)19(3)4/h6-9,14,20H,5H2,1-4H3,(H,17,18)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6733 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.43811	SlogP: 1.55712	Reactive groups: 0

Topological Properties
Globularity: 0.111419	Sterimol/B1: 2.51167	Sterimol/B2: 3.84971	Sterimol/B3: 4.33561
Sterimol/B4: 9.7067	Sterimol/L: 14.8334

Surface and Volume Properties
Accessible surface: 592.747	Positive charged surface: 461.28	Negative charged surface: 131.467	Volume: 305.125
Hydrophobic surface: 455.994	Hydrophilic surface: 136.753

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

MMs01299347
ENAMINE-ZINC03185809