MMsINC Database Search


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MMsINC code: MMs01167457

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

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

InChI:

InChI=1/C21H22FN3O2/c1-4-14(2)23-21(26)20-13-19(17-7-5-6-8-18(17)22)24-25(20)15-9-11-16(27-3)12-10-15/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4491 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.43457	SlogP: 4.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0735379	Sterimol/B1: 2.20836	Sterimol/B2: 2.44822	Sterimol/B3: 5.35085
Sterimol/B4: 10.4379	Sterimol/L: 17.1487

Surface and Volume Properties
Accessible surface: 650.822	Positive charged surface: 407.255	Negative charged surface: 243.567	Volume: 354.75
Hydrophobic surface: 554.568	Hydrophilic surface: 96.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.