MMsINC Database Search


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MMsINC code: MMs00885301

Type: Neutral
Formula: C₂₅H₁₉FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2cc(ccc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C25H19FN4/c1-17-6-5-9-20(14-17)29-24-23-22(18-7-3-2-4-8-18)15-30(25(23)28-16-27-24)21-12-10-19(26)11-13-21/h2-16H,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.816 kcal/mol

Physical Properties
Molecular Weight: 394.453 g/mol	logS: -8.65943	SlogP: 6.27862	Reactive groups: 0

Topological Properties
Globularity: 0.0537068	Sterimol/B1: 2.48718	Sterimol/B2: 4.34523	Sterimol/B3: 4.86288
Sterimol/B4: 7.50911	Sterimol/L: 18.6358

Surface and Volume Properties
Accessible surface: 668.487	Positive charged surface: 377.741	Negative charged surface: 285.697	Volume: 381
Hydrophobic surface: 610.696	Hydrophilic surface: 57.791

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.