MMsINC Database Search


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MMsINC code: MMs00100617

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₃+

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H20ClN3O3/c1-12-15(16(20-24-12)13-4-2-3-5-14(13)18)17(22)19-6-7-21-8-10-23-11-9-21/h2-5H,6-11H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4775 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.7852	SlogP: 0.94832	Reactive groups: 0

Topological Properties
Globularity: 0.101774	Sterimol/B1: 2.00485	Sterimol/B2: 3.3341	Sterimol/B3: 4.54284
Sterimol/B4: 10.3978	Sterimol/L: 14.311

Surface and Volume Properties
Accessible surface: 583.28	Positive charged surface: 375.75	Negative charged surface: 207.53	Volume: 326.625
Hydrophobic surface: 494.61	Hydrophilic surface: 88.67

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

search links for this molecule:

Parent related molecule:

MMs00100616
ASINEX-ZINC00255693