MMsINC Database Search


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

MMsINC code: MMs00104062

Type: Tautomer
Formula: C₁₆H₁₉FN₂O₃

SMILES:

Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,21H,7-8H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.162 kcal/mol

Physical Properties
Molecular Weight: 306.337 g/mol	logS: -2.29493	SlogP: 1.7672	Reactive groups: 1

Topological Properties
Globularity: 0.194956	Sterimol/B1: 3.14639	Sterimol/B2: 4.74976	Sterimol/B3: 5.09582
Sterimol/B4: 6.13961	Sterimol/L: 13.332

Surface and Volume Properties
Accessible surface: 498.306	Positive charged surface: 332.94	Negative charged surface: 165.366	Volume: 286.875
Hydrophobic surface: 379.927	Hydrophilic surface: 118.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00104061
ASINEX-ZINC00269298