MMsINC Database Search


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

MMsINC code: MMs01372891

Type: Tautomer
Formula: C₁₅H₁₉F₂N₃O₃

SMILES:

Fc1cc(NC(=O)CN2CCN(CC2)C(OCC)=O)ccc1F

InChI:

InChI=1/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)10-14(21)18-11-3-4-12(16)13(17)9-11/h3-4,9H,2,5-8,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1477 kcal/mol

Physical Properties
Molecular Weight: 327.331 g/mol	logS: -2.69427	SlogP: 1.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0586585	Sterimol/B1: 2.10032	Sterimol/B2: 3.19401	Sterimol/B3: 4.69032
Sterimol/B4: 7.27716	Sterimol/L: 17.7819

Surface and Volume Properties
Accessible surface: 576.239	Positive charged surface: 397.609	Negative charged surface: 178.63	Volume: 290.5
Hydrophobic surface: 479.999	Hydrophilic surface: 96.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01372890
ENAMINE-ZINC03325533