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MMsINC code: MMs00897888

Type: Ionized
Formula: C₁₇H₂₂ClFN₃O₃+

SMILES:

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

InChI:

InChI=1/C17H21ClFN3O3/c18-14-10-13(1-2-15(14)19)22-11-12(9-16(22)23)17(24)20-3-4-21-5-7-25-8-6-21/h1-2,10,12H,3-9,11H2,(H,20,24)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8397 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -2.63504	SlogP: -0.1367	Reactive groups: 0

Topological Properties
Globularity: 0.01989	Sterimol/B1: 3.04708	Sterimol/B2: 3.15236	Sterimol/B3: 3.94353
Sterimol/B4: 6.53965	Sterimol/L: 19.1886

Surface and Volume Properties
Accessible surface: 617.53	Positive charged surface: 406.57	Negative charged surface: 210.96	Volume: 335.75
Hydrophobic surface: 502.144	Hydrophilic surface: 115.386

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

search links for this molecule:

Parent related molecule:

MMs00897887
CHEMDIV-ZINC02954391