MMsINC Database Search


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

MMsINC code: MMs02614513

Type: Neutral
Formula: C₂₃H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C23H18FN3/c24-20-13-11-18(12-14-20)21-15-22(25-16-17-7-3-1-4-8-17)27-23(26-21)19-9-5-2-6-10-19/h1-15H,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7767 kcal/mol

Physical Properties
Molecular Weight: 355.416 g/mol	logS: -7.53918	SlogP: 5.8282	Reactive groups: 0

Topological Properties
Globularity: 0.037739	Sterimol/B1: 3.61718	Sterimol/B2: 3.61831	Sterimol/B3: 6.51057
Sterimol/B4: 8.43633	Sterimol/L: 16.6255

Surface and Volume Properties
Accessible surface: 640.366	Positive charged surface: 333.19	Negative charged surface: 296.643	Volume: 352.75
Hydrophobic surface: 581.799	Hydrophilic surface: 58.567

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.