MMsINC Database Search


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

MMsINC code: MMs00946181

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O₂

SMILES:

Clc1cc(F)ccc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C23H17ClFN3O2/c1-30-16-9-7-15(8-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-21-11-6-14(25)12-20(21)24/h2-13H,1H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.59 kcal/mol

Physical Properties
Molecular Weight: 421.859 g/mol	logS: -6.98584	SlogP: 6.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0198307	Sterimol/B1: 2.19212	Sterimol/B2: 2.54776	Sterimol/B3: 3.88194
Sterimol/B4: 10.8355	Sterimol/L: 18.2461

Surface and Volume Properties
Accessible surface: 669.422	Positive charged surface: 363.532	Negative charged surface: 295.686	Volume: 374.625
Hydrophobic surface: 614.113	Hydrophilic surface: 55.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.