MMsINC Database Search


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MMsINC code: MMs00939781

Type: Neutral
Formula: C₂₆H₂₁FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2cc(cc(c2)C)C)-c2ccccc2)cc1

InChI:

InChI=1/C26H21FN4/c1-17-12-18(2)14-21(13-17)30-25-24-23(19-6-4-3-5-7-19)15-31(26(24)29-16-28-25)22-10-8-20(27)9-11-22/h3-16H,1-2H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.416 kcal/mol

Physical Properties
Molecular Weight: 408.48 g/mol	logS: -9.13335	SlogP: 6.58704	Reactive groups: 0

Topological Properties
Globularity: 0.0622039	Sterimol/B1: 2.52321	Sterimol/B2: 5.13063	Sterimol/B3: 5.94952
Sterimol/B4: 6.90141	Sterimol/L: 18.4826

Surface and Volume Properties
Accessible surface: 687.623	Positive charged surface: 400.575	Negative charged surface: 282.317	Volume: 400
Hydrophobic surface: 632.537	Hydrophilic surface: 55.086

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: 0

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Ions/Tautomers related molecules: no related molecules available.