MMsINC Database Search


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MMsINC code: MMs01143360

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4304 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -6.93029	SlogP: 5.49164	Reactive groups: 0

Topological Properties
Globularity: 0.0716719	Sterimol/B1: 2.47066	Sterimol/B2: 3.15572	Sterimol/B3: 4.77112
Sterimol/B4: 8.20405	Sterimol/L: 18.6264

Surface and Volume Properties
Accessible surface: 636.085	Positive charged surface: 352.953	Negative charged surface: 283.132	Volume: 391.375
Hydrophobic surface: 580.276	Hydrophilic surface: 55.809

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

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Ions/Tautomers related molecules: no related molecules available.