MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03091385

Type: Neutral
Formula: C₂₁H₁₉F₂N₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2)cc1N1CCN(CC1)C

InChI:

InChI=1/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.903 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -4.432	SlogP: 3.0195	Reactive groups: 1

Topological Properties
Globularity: 0.090777	Sterimol/B1: 3.62431	Sterimol/B2: 3.62761	Sterimol/B3: 5.69946
Sterimol/B4: 6.80944	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 622.35	Positive charged surface: 411.044	Negative charged surface: 211.307	Volume: 352.25
Hydrophobic surface: 478.887	Hydrophilic surface: 143.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.