MMsINC Database Search


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MMsINC code: MMs01034617

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1cc(C)c(NC(=O)c2c(nn(c2-n2cccc2)-c2ccccc2)C)cc1

InChI:

InChI=1/C22H19FN4O/c1-15-14-17(23)10-11-19(15)24-21(28)20-16(2)25-27(18-8-4-3-5-9-18)22(20)26-12-6-7-13-26/h3-14H,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.927 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -4.74997	SlogP: 4.67124	Reactive groups: 0

Topological Properties
Globularity: 0.0900551	Sterimol/B1: 2.34161	Sterimol/B2: 4.74606	Sterimol/B3: 5.73495
Sterimol/B4: 6.78251	Sterimol/L: 17.3125

Surface and Volume Properties
Accessible surface: 619.093	Positive charged surface: 323.074	Negative charged surface: 296.02	Volume: 355.375
Hydrophobic surface: 560.836	Hydrophilic surface: 58.257

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.