MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01034261

Type: Neutral
Formula: C₂₂H₂₁ClF₂N₂O₂

SMILES:

Clc1cc(F)ccc1Cn1c(C)c(CNCc2ccccc2F)c(C(O)=O)c1C

InChI:

InChI=1/C22H21ClF2N2O2/c1-13-18(11-26-10-15-5-3-4-6-20(15)25)21(22(28)29)14(2)27(13)12-16-7-8-17(24)9-19(16)23/h3-9,26H,10-12H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7745 kcal/mol

Physical Properties
Molecular Weight: 418.871 g/mol	logS: -4.91884	SlogP: 5.87204	Reactive groups: 0

Topological Properties
Globularity: 0.178871	Sterimol/B1: 2.40941	Sterimol/B2: 5.8708	Sterimol/B3: 6.57772
Sterimol/B4: 6.61248	Sterimol/L: 15.2937

Surface and Volume Properties
Accessible surface: 651.999	Positive charged surface: 338.234	Negative charged surface: 313.765	Volume: 378.125
Hydrophobic surface: 529.267	Hydrophilic surface: 122.732

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.