MMsINC Database Search


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MMsINC code: MMs00975614

Type: Neutral
Formula: C₂₆H₂₁F₂N₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1F)-c1ccccc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H21F2N3/c1-26(2,3)17-9-11-18(12-10-17)31-25-19-13-21(27)22(28)14-23(19)29-15-20(25)24(30-31)16-7-5-4-6-8-16/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.983 kcal/mol

Physical Properties
Molecular Weight: 413.471 g/mol	logS: -8.97873	SlogP: 6.8164	Reactive groups: 0

Topological Properties
Globularity: 0.0472664	Sterimol/B1: 2.26552	Sterimol/B2: 4.89134	Sterimol/B3: 4.90282
Sterimol/B4: 8.53761	Sterimol/L: 17.1494

Surface and Volume Properties
Accessible surface: 657.866	Positive charged surface: 355.611	Negative charged surface: 293.113	Volume: 390.5
Hydrophobic surface: 569.864	Hydrophilic surface: 88.002

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: 0

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Ions/Tautomers related molecules: no related molecules available.