MMsINC Database Search


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

MMsINC code: MMs00908606

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C25H22FN3O/c1-2-17-9-13-20(14-10-17)28-24-15-22(21-5-3-4-6-23(21)29-24)25(30)27-16-18-7-11-19(26)12-8-18/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9651 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -7.10315	SlogP: 5.87627	Reactive groups: 0

Topological Properties
Globularity: 0.0389886	Sterimol/B1: 2.8921	Sterimol/B2: 3.73133	Sterimol/B3: 4.46743
Sterimol/B4: 9.8603	Sterimol/L: 18.7613

Surface and Volume Properties
Accessible surface: 697.115	Positive charged surface: 400.14	Negative charged surface: 291.045	Volume: 388
Hydrophobic surface: 598.048	Hydrophilic surface: 99.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.