MMsINC Database Search


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

MMsINC code: MMs03417551

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCC(NC)CC1

InChI:

InChI=1/C19H22FN3O3/c1-21-11-4-6-22(7-5-11)17-9-16-13(8-15(17)20)18(24)14(19(25)26)10-23(16)12-2-3-12/h8-12,21H,2-7H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.762 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.13813	SlogP: 2.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0575701	Sterimol/B1: 2.85399	Sterimol/B2: 4.38329	Sterimol/B3: 4.5087
Sterimol/B4: 6.31992	Sterimol/L: 17.9684

Surface and Volume Properties
Accessible surface: 598.002	Positive charged surface: 412.382	Negative charged surface: 185.62	Volume: 332.25
Hydrophobic surface: 394.401	Hydrophilic surface: 203.601

Pharmacophoric Properties
Hydrogen bond donors: 3	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.