MMsINC Database Search


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MMsINC code: MMs01152893

Type: Neutral
Formula: C₂₂H₂₁ClF₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCOC)-c1ccc(F)cc1F

InChI:

InChI=1/C22H21ClF2N2O2/c1-14-18(22(28)26-10-3-11-29-2)13-21(15-4-6-16(23)7-5-15)27(14)20-9-8-17(24)12-19(20)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1685 kcal/mol

Physical Properties
Molecular Weight: 418.871 g/mol	logS: -6.06933	SlogP: 5.15062	Reactive groups: 0

Topological Properties
Globularity: 0.0317534	Sterimol/B1: 1.969	Sterimol/B2: 3.60215	Sterimol/B3: 3.90708
Sterimol/B4: 10.4923	Sterimol/L: 19.5259

Surface and Volume Properties
Accessible surface: 685.902	Positive charged surface: 387.833	Negative charged surface: 298.069	Volume: 380.625
Hydrophobic surface: 632.381	Hydrophilic surface: 53.521

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.