MMsINC Database Search


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MMsINC code: MMs01141349

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C)(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22FN3O/c1-14-9-11-15(12-10-14)25-19(20(26)23-21(2,3)4)13-18(24-25)16-7-5-6-8-17(16)22/h5-13H,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.826 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.98355	SlogP: 4.51512	Reactive groups: 0

Topological Properties
Globularity: 0.0578299	Sterimol/B1: 2.25825	Sterimol/B2: 3.38942	Sterimol/B3: 3.79904
Sterimol/B4: 11.4876	Sterimol/L: 15.4964

Surface and Volume Properties
Accessible surface: 626.79	Positive charged surface: 369.603	Negative charged surface: 257.187	Volume: 346.625
Hydrophobic surface: 540.295	Hydrophilic surface: 86.495

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.