MMsINC Database Search


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

MMsINC code: MMs01034259

Type: Neutral
Formula: C₂₂H₂₁ClF₂N₂O₂

SMILES:

Clc1cc(F)ccc1Cn1c(C)c(CNCc2cc(F)ccc2)c(C(O)=O)c1C

InChI:

InChI=1/C22H21ClF2N2O2/c1-13-19(11-26-10-15-4-3-5-17(24)8-15)21(22(28)29)14(2)27(13)12-16-6-7-18(25)9-20(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)=83.7041 kcal/mol

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

Topological Properties
Globularity: 0.185452	Sterimol/B1: 2.41563	Sterimol/B2: 5.86477	Sterimol/B3: 6.6658
Sterimol/B4: 6.89584	Sterimol/L: 15.2858

Surface and Volume Properties
Accessible surface: 656.406	Positive charged surface: 336.347	Negative charged surface: 320.058	Volume: 378
Hydrophobic surface: 534.413	Hydrophilic surface: 121.993

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.