MMsINC Database Search


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MMsINC code: MMs01167139

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NC(C)C

InChI:

InChI=1/C21H22FN3O/c1-13(2)23-21(26)20-12-18(16-7-5-6-8-17(16)22)24-25(20)19-10-9-14(3)11-15(19)4/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)=84.7206 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.81681	SlogP: 4.43344	Reactive groups: 0

Topological Properties
Globularity: 0.074579	Sterimol/B1: 2.46358	Sterimol/B2: 3.20958	Sterimol/B3: 4.62517
Sterimol/B4: 8.5158	Sterimol/L: 15.9302

Surface and Volume Properties
Accessible surface: 600.129	Positive charged surface: 346.211	Negative charged surface: 253.917	Volume: 345.75
Hydrophobic surface: 517.726	Hydrophilic surface: 82.403

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.