MMsINC Database Search


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

MMsINC code: MMs00980082

Type: Neutral
Formula: C₂₅H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)CN1C=C2C(=NN=C2c2ccccc2)c2c1cc1OCCOc1c2

InChI:

InChI=1/C25H18FN3O2/c26-18-8-4-5-16(11-18)14-29-15-20-24(17-6-2-1-3-7-17)27-28-25(20)19-12-22-23(13-21(19)29)31-10-9-30-22/h1-8,11-13,15H,9-10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.942 kcal/mol

Physical Properties
Molecular Weight: 411.436 g/mol	logS: -6.91023	SlogP: 4.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0530473	Sterimol/B1: 3.56058	Sterimol/B2: 3.73168	Sterimol/B3: 4.43954
Sterimol/B4: 7.55112	Sterimol/L: 17.5375

Surface and Volume Properties
Accessible surface: 646.4	Positive charged surface: 371.718	Negative charged surface: 274.682	Volume: 376.75
Hydrophobic surface: 560.866	Hydrophilic surface: 85.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.