MMsINC Database Search


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

MMsINC code: MMs01131598

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C)c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H22FN3O/c1-17-9-8-12-20(15-17)29-24(16-23(28-29)21-13-6-7-14-22(21)26)25(30)27-18(2)19-10-4-3-5-11-19/h3-16,18H,1-2H3,(H,27,30)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6235 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -7.09703	SlogP: 5.57332	Reactive groups: 0

Topological Properties
Globularity: 0.0705512	Sterimol/B1: 2.42866	Sterimol/B2: 2.92519	Sterimol/B3: 5.2725
Sterimol/B4: 12.1276	Sterimol/L: 15.8577

Surface and Volume Properties
Accessible surface: 699.206	Positive charged surface: 379.796	Negative charged surface: 319.41	Volume: 390
Hydrophobic surface: 636.08	Hydrophilic surface: 63.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.