MMsINC Database Search


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MMsINC code: MMs01122908

Type: Neutral
Formula: C₁₆H₂₀FN₃O

SMILES:

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

InChI:

InChI=1/C16H20FN3O/c1-10(2)11(3)18-16(21)15-9-14(19-20(15)4)12-7-5-6-8-13(12)17/h5-11H,1-4H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1193 kcal/mol

Physical Properties
Molecular Weight: 289.354 g/mol	logS: -3.7621	SlogP: 3.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0619963	Sterimol/B1: 3.69832	Sterimol/B2: 3.8504	Sterimol/B3: 3.87846
Sterimol/B4: 6.77693	Sterimol/L: 15.9335

Surface and Volume Properties
Accessible surface: 542.898	Positive charged surface: 345.901	Negative charged surface: 196.998	Volume: 285.625
Hydrophobic surface: 433.428	Hydrophilic surface: 109.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.