MMsINC Database Search


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MMsINC code: MMs00897169

Type: Neutral
Formula: C₂₂H₁₇FN₂

SMILES:

Fc1cc2nc(c(nc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H17FN2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)25-20-13-18(23)11-12-19(20)24-21/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.935 kcal/mol

Physical Properties
Molecular Weight: 328.39 g/mol	logS: -6.71726	SlogP: 5.71974	Reactive groups: 0

Topological Properties
Globularity: 0.0529993	Sterimol/B1: 2.5466	Sterimol/B2: 2.79714	Sterimol/B3: 3.45105
Sterimol/B4: 9.34453	Sterimol/L: 14.6465

Surface and Volume Properties
Accessible surface: 576.197	Positive charged surface: 329.646	Negative charged surface: 242.126	Volume: 322
Hydrophobic surface: 537.531	Hydrophilic surface: 38.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.