MMsINC Database Search


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

MMsINC code: MMs02166787

Type: Ionized
Formula: C₁₉H₂₁ClF₂N₃O+

SMILES:

Clc1cccc(F)c1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1

InChI:

InChI=1/C19H20ClF2N3O/c20-17-2-1-3-18(22)16(17)12-25-10-8-15(9-11-25)24-19(26)23-14-6-4-13(21)5-7-14/h1-7,15H,8-12H2,(H2,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.85179 kcal/mol

Physical Properties
Molecular Weight: 380.846 g/mol	logS: -4.94622	SlogP: 3.2536	Reactive groups: 0

Topological Properties
Globularity: 0.0653926	Sterimol/B1: 2.57376	Sterimol/B2: 3.19049	Sterimol/B3: 4.76956
Sterimol/B4: 6.28242	Sterimol/L: 19.2782

Surface and Volume Properties
Accessible surface: 623.279	Positive charged surface: 356.866	Negative charged surface: 266.414	Volume: 345.25
Hydrophobic surface: 550.83	Hydrophilic surface: 72.449

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

search links for this molecule:

Parent related molecule:

MMs02166786
MAYBRIDGE-ZINC04324670