MMsINC Database Search


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

MMsINC code: MMs01604430

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1CC(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C18H16FN3O2/c1-22(17(23)10-12-6-2-4-8-14(12)19)11-16-20-15-9-5-3-7-13(15)18(24)21-16/h2-9H,10-11H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5579 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.38238	SlogP: 2.30017	Reactive groups: 0

Topological Properties
Globularity: 0.124115	Sterimol/B1: 2.09192	Sterimol/B2: 2.5965	Sterimol/B3: 5.82472
Sterimol/B4: 7.30587	Sterimol/L: 14.8516

Surface and Volume Properties
Accessible surface: 554.136	Positive charged surface: 335.726	Negative charged surface: 218.41	Volume: 301.5
Hydrophobic surface: 451.822	Hydrophilic surface: 102.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.