MMsINC Database Search


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MMsINC code: MMs02118616

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)-c1nc(ncc1)-c1ccc(OCCCC(OC)=O)cc1

InChI:

InChI=1/C21H19FN2O3/c1-26-20(25)3-2-14-27-18-10-6-16(7-11-18)21-23-13-12-19(24-21)15-4-8-17(22)9-5-15/h4-13H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.549 kcal/mol

Physical Properties
Molecular Weight: 366.392 g/mol	logS: -6.2058	SlogP: 4.2817	Reactive groups: 1

Topological Properties
Globularity: 0.00450427	Sterimol/B1: 2.37505	Sterimol/B2: 2.37627	Sterimol/B3: 4.2813
Sterimol/B4: 6.90042	Sterimol/L: 21.5546

Surface and Volume Properties
Accessible surface: 657.668	Positive charged surface: 408.663	Negative charged surface: 238.435	Volume: 344.5
Hydrophobic surface: 582.198	Hydrophilic surface: 75.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.