MMsINC Database Search


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MMsINC code: MMs00141182

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccc(OCCn2c3c(nc2C(O)C)cccc3)cc1

InChI:

InChI=1/C17H17FN2O2/c1-12(21)17-19-15-4-2-3-5-16(15)20(17)10-11-22-14-8-6-13(18)7-9-14/h2-9,12,21H,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9713 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -3.76834	SlogP: 3.6696	Reactive groups: 0

Topological Properties
Globularity: 0.110463	Sterimol/B1: 2.51639	Sterimol/B2: 3.17648	Sterimol/B3: 4.55831
Sterimol/B4: 9.2007	Sterimol/L: 14.9543

Surface and Volume Properties
Accessible surface: 549.446	Positive charged surface: 313.991	Negative charged surface: 235.454	Volume: 284.875
Hydrophobic surface: 453.589	Hydrophilic surface: 95.857

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.