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MMsINC code: MMs01165566

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCCOC)-c1ccc(F)cc1

InChI:

InChI=1/C20H19ClFN3O2/c1-27-12-4-11-23-20(26)19-13-17(14-7-9-15(22)10-8-14)24-25(19)18-6-3-2-5-16(18)21/h2-3,5-10,13H,4,11-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4228 kcal/mol

Physical Properties
Molecular Weight: 387.842 g/mol	logS: -5.6067	SlogP: 4.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0339878	Sterimol/B1: 3.56142	Sterimol/B2: 4.037	Sterimol/B3: 4.14176
Sterimol/B4: 6.53673	Sterimol/L: 20.0232

Surface and Volume Properties
Accessible surface: 643.803	Positive charged surface: 376.172	Negative charged surface: 267.631	Volume: 354.625
Hydrophobic surface: 583.165	Hydrophilic surface: 60.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.