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MMsINC code: MMs02885953

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₃+

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H22ClN3O3/c1-13(22)20-16(12-14-2-4-15(18)5-3-14)17(23)19-6-7-21-8-10-24-11-9-21/h2-5,12H,6-11H2,1H3,(H,19,23)(H,20,22)/p+1/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1093 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -3.18158	SlogP: -0.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0824909	Sterimol/B1: 2.02766	Sterimol/B2: 3.37262	Sterimol/B3: 3.78875
Sterimol/B4: 12.2081	Sterimol/L: 14.5227

Surface and Volume Properties
Accessible surface: 616.001	Positive charged surface: 419.937	Negative charged surface: 196.065	Volume: 337.625
Hydrophobic surface: 512.916	Hydrophilic surface: 103.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02885952
PUBCHEM-ZINC02380160