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MMsINC code: MMs00908841

Type: Neutral
Formula: C₁₇H₂₃ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CN1CCN(CC(=O)NCCC(C)C)C1=O

InChI:

InChI=1/C17H23ClFN3O2/c1-12(2)5-6-20-16(23)11-22-8-7-21(17(22)24)10-13-3-4-14(19)9-15(13)18/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0666 kcal/mol

Physical Properties
Molecular Weight: 355.841 g/mol	logS: -4.07035	SlogP: 3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0413484	Sterimol/B1: 3.56152	Sterimol/B2: 3.56526	Sterimol/B3: 3.84915
Sterimol/B4: 5.48737	Sterimol/L: 19.4534

Surface and Volume Properties
Accessible surface: 616.802	Positive charged surface: 403.522	Negative charged surface: 213.281	Volume: 332.25
Hydrophobic surface: 491.275	Hydrophilic surface: 125.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.