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MMsINC code: MMs00899058

Type: Neutral
Formula: C₁₈H₂₃ClFN₃O₃

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCCN2CCOCC2)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)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9052 kcal/mol

Physical Properties
Molecular Weight: 383.851 g/mol	logS: -2.8612	SlogP: 1.6705	Reactive groups: 0

Topological Properties
Globularity: 0.0627855	Sterimol/B1: 3.0433	Sterimol/B2: 4.06846	Sterimol/B3: 5.16537
Sterimol/B4: 5.6317	Sterimol/L: 19.6645

Surface and Volume Properties
Accessible surface: 641.274	Positive charged surface: 428.418	Negative charged surface: 212.856	Volume: 344.5
Hydrophobic surface: 557.293	Hydrophilic surface: 83.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00899059
CHEMDIV-ZINC02964665