MMsINC Database Search


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MMsINC code: MMs00967861

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)N(C)c1cc(ccc1C)C

InChI:

InChI=1/C20H20FN3O2/c1-13-8-9-14(2)17(12-13)24(3)19(25)11-10-18-22-20(23-26-18)15-6-4-5-7-16(15)21/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9241 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.92049	SlogP: 4.08811	Reactive groups: 0

Topological Properties
Globularity: 0.0354838	Sterimol/B1: 2.40294	Sterimol/B2: 3.2352	Sterimol/B3: 4.29472
Sterimol/B4: 6.83013	Sterimol/L: 19.7527

Surface and Volume Properties
Accessible surface: 634.501	Positive charged surface: 379.495	Negative charged surface: 255.007	Volume: 337.375
Hydrophobic surface: 568.338	Hydrophilic surface: 66.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.