MMsINC Database Search


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MMsINC code: MMs01174655

Type: Neutral
Formula: C₂₀H₂₅FN₂O₄

SMILES:

Fc1ccccc1C1CC(=O)N(CC(=O)NC(C)C)C(C)=C1C(OCC)=O

InChI:

InChI=1/C20H25FN2O4/c1-5-27-20(26)19-13(4)23(11-17(24)22-12(2)3)18(25)10-15(19)14-8-6-7-9-16(14)21/h6-9,12,15H,5,10-11H2,1-4H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.689 kcal/mol

Physical Properties
Molecular Weight: 376.428 g/mol	logS: -3.83748	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.0906606	Sterimol/B1: 2.4964	Sterimol/B2: 3.6556	Sterimol/B3: 4.06207
Sterimol/B4: 8.69498	Sterimol/L: 16.4878

Surface and Volume Properties
Accessible surface: 634.086	Positive charged surface: 412.535	Negative charged surface: 221.551	Volume: 355.25
Hydrophobic surface: 486.39	Hydrophilic surface: 147.696

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.