MMsINC Database Search


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

MMsINC code: MMs03413695

Type: Ionized
Formula: C₁₉H₁₉F₂N₂O₃-

SMILES:

Fc1c2N(C=C(C(=O)[O-])C(=O)c2cc(F)c1N1CC(CC1)CC)C1CC1

InChI:

InChI=1/C19H20F2N2O3/c1-2-10-5-6-22(8-10)17-14(20)7-12-16(15(17)21)23(11-3-4-11)9-13(18(12)24)19(25)26/h7,9-11H,2-6,8H2,1H3,(H,25,26)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3339 kcal/mol

Physical Properties
Molecular Weight: 361.368 g/mol	logS: -4.64361	SlogP: 2	Reactive groups: 1

Topological Properties
Globularity: 0.028436	Sterimol/B1: 2.70486	Sterimol/B2: 3.40258	Sterimol/B3: 5.03343
Sterimol/B4: 5.43697	Sterimol/L: 17.8685

Surface and Volume Properties
Accessible surface: 582.499	Positive charged surface: 368.241	Negative charged surface: 214.258	Volume: 323
Hydrophobic surface: 392.518	Hydrophilic surface: 189.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03413694
PUBCHEM-ZINC05846160