MMsINC Database Search


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

MMsINC code: MMs00897893

Type: Neutral
Formula: C₂₁H₂₀ClF₂N₃O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)N2CCN(CC2)c2ccc(F)cc2)ccc1F

InChI:

InChI=1/C21H20ClF2N3O2/c22-18-12-17(5-6-19(18)24)27-13-14(11-20(27)28)21(29)26-9-7-25(8-10-26)16-3-1-15(23)2-4-16/h1-6,12,14H,7-11,13H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.166 kcal/mol

Physical Properties
Molecular Weight: 419.859 g/mol	logS: -4.52964	SlogP: 3.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0486606	Sterimol/B1: 3.13595	Sterimol/B2: 4.25931	Sterimol/B3: 4.91673
Sterimol/B4: 5.66829	Sterimol/L: 19.9235

Surface and Volume Properties
Accessible surface: 637.968	Positive charged surface: 342.198	Negative charged surface: 295.77	Volume: 364.125
Hydrophobic surface: 561.438	Hydrophilic surface: 76.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.