MMsINC Database Search


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

MMsINC code: MMs02049399

Type: Neutral
Formula: C₁₅H₂₀FN₃O₃

SMILES:

Fc1ccc(N2CC(NC(OCCN(C)C)=O)CC2=O)cc1

InChI:

InChI=1/C15H20FN3O3/c1-18(2)7-8-22-15(21)17-12-9-14(20)19(10-12)13-5-3-11(16)4-6-13/h3-6,12H,7-10H2,1-2H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1656 kcal/mol

Physical Properties
Molecular Weight: 309.341 g/mol	logS: -1.954	SlogP: 1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0415142	Sterimol/B1: 3.12718	Sterimol/B2: 3.15636	Sterimol/B3: 4.55901
Sterimol/B4: 5.36549	Sterimol/L: 18.7265

Surface and Volume Properties
Accessible surface: 572.879	Positive charged surface: 411.552	Negative charged surface: 161.327	Volume: 289.5
Hydrophobic surface: 478.124	Hydrophilic surface: 94.755

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02049400
IFLAB-ZINC04374253