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MMsINC code: MMs01595989

Type: Neutral
Formula: C₁₈H₁₈ClF₂N₃O

SMILES:

Clc1cc(NC(=O)c2ccc(F)cc2F)c(N2CCN(CC2)C)cc1

InChI:

InChI=1/C18H18ClF2N3O/c1-23-6-8-24(9-7-23)17-5-2-12(19)10-16(17)22-18(25)14-4-3-13(20)11-15(14)21/h2-5,10-11H,6-9H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.904 kcal/mol

Physical Properties
Molecular Weight: 365.811 g/mol	logS: -4.65326	SlogP: 3.6223	Reactive groups: 0

Topological Properties
Globularity: 0.0867954	Sterimol/B1: 2.16125	Sterimol/B2: 3.48194	Sterimol/B3: 3.82786
Sterimol/B4: 11.0645	Sterimol/L: 14.2255

Surface and Volume Properties
Accessible surface: 581.55	Positive charged surface: 346.066	Negative charged surface: 235.484	Volume: 321.25
Hydrophobic surface: 540.615	Hydrophilic surface: 40.935

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

MMs01595990
ENAMINE-ZINC05200844