MMsINC Database Search


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MMsINC code: MMs02774305

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)/C(=C\c1ccc(OCC(=O)N2CCOCC2)cc1)/C#N

InChI:

InChI=1/C21H19FN2O3/c22-19-5-3-17(4-6-19)18(14-23)13-16-1-7-20(8-2-16)27-15-21(25)24-9-11-26-12-10-24/h1-8,13H,9-12,15H2/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.713 kcal/mol

Physical Properties
Molecular Weight: 366.392 g/mol	logS: -4.72254	SlogP: 3.12748	Reactive groups: 0

Topological Properties
Globularity: 0.0584313	Sterimol/B1: 2.29323	Sterimol/B2: 4.49755	Sterimol/B3: 5.21317
Sterimol/B4: 5.75997	Sterimol/L: 18.2969

Surface and Volume Properties
Accessible surface: 628.406	Positive charged surface: 394.841	Negative charged surface: 233.565	Volume: 345.25
Hydrophobic surface: 496.889	Hydrophilic surface: 131.517

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.