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MMsINC code: MMs00565976

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₃+

SMILES:

Clc1ccc(cc1)C1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,14-15H,6-7H2,1H3,(H,19,20)/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8547 kcal/mol

Physical Properties
Molecular Weight: 346.794 g/mol	logS: -3.29681	SlogP: 1.47797	Reactive groups: 0

Topological Properties
Globularity: 0.107251	Sterimol/B1: 3.80941	Sterimol/B2: 3.84129	Sterimol/B3: 5.32446
Sterimol/B4: 7.61809	Sterimol/L: 14.6875

Surface and Volume Properties
Accessible surface: 567.455	Positive charged surface: 349.136	Negative charged surface: 218.318	Volume: 313.125
Hydrophobic surface: 353.474	Hydrophilic surface: 213.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00565969
CHEMBLOCK-ZINC04626060