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MMsINC code: MMs00899057

Type: Ionized
Formula: C₁₈H₂₄ClFN₃O₃+

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCC[NH+]2CCOCC2)ccc1F

InChI:

InChI=1/C18H23ClFN3O3/c19-15-11-14(2-3-16(15)20)23-12-13(10-17(23)24)18(25)21-4-1-5-22-6-8-26-9-7-22/h2-3,11,13H,1,4-10,12H2,(H,21,25)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1855 kcal/mol

Physical Properties
Molecular Weight: 384.859 g/mol	logS: -2.83681	SlogP: 0.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0620249	Sterimol/B1: 3.07055	Sterimol/B2: 4.0832	Sterimol/B3: 4.27316
Sterimol/B4: 5.68884	Sterimol/L: 20.027

Surface and Volume Properties
Accessible surface: 648.039	Positive charged surface: 431.347	Negative charged surface: 216.693	Volume: 351.75
Hydrophobic surface: 528.809	Hydrophilic surface: 119.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00899056
CHEMDIV-ZINC02964663