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MMsINC code: MMs00979730

Type: Neutral
Formula: C₂₀H₁₆ClFN₂O₂

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2ccc(c3)C(O)=O)ccc1F

InChI:

InChI=1/C20H16ClFN2O2/c21-15-10-12(6-8-16(15)22)23-19-13-3-1-2-4-17(13)24-18-9-11(20(25)26)5-7-14(18)19/h5-10H,1-4H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1124 kcal/mol

Physical Properties
Molecular Weight: 370.811 g/mol	logS: -5.68122	SlogP: 5.34784	Reactive groups: 0

Topological Properties
Globularity: 0.151551	Sterimol/B1: 3.01159	Sterimol/B2: 5.66176	Sterimol/B3: 6.06662
Sterimol/B4: 6.77637	Sterimol/L: 13.9717

Surface and Volume Properties
Accessible surface: 580.994	Positive charged surface: 315.262	Negative charged surface: 262.088	Volume: 326
Hydrophobic surface: 453.651	Hydrophilic surface: 127.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00979731
CHEMDIV-ZINC05025972