MMsINC Database Search


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

MMsINC code: MMs01162424

Type: Neutral
Formula: C₂₂H₁₈ClFN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ccc(F)cc2)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C22H18ClFN4O/c1-27-11-3-6-20(27)19-13-21(28(26-19)18-5-2-4-16(23)12-18)22(29)25-14-15-7-9-17(24)10-8-15/h2-13H,14H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5896 kcal/mol

Physical Properties
Molecular Weight: 408.864 g/mol	logS: -5.33622	SlogP: 5.2259	Reactive groups: 0

Topological Properties
Globularity: 0.0658615	Sterimol/B1: 3.71544	Sterimol/B2: 3.7558	Sterimol/B3: 3.89849
Sterimol/B4: 11.4293	Sterimol/L: 15.6166

Surface and Volume Properties
Accessible surface: 686.914	Positive charged surface: 345.403	Negative charged surface: 341.511	Volume: 374.125
Hydrophobic surface: 611.517	Hydrophilic surface: 75.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.