MMsINC Database Search


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

MMsINC code: MMs03413694

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.379 kcal/mol

Physical Properties
Molecular Weight: 362.376 g/mol	logS: -4.38316	SlogP: 3.3347	Reactive groups: 1

Topological Properties
Globularity: 0.0530115	Sterimol/B1: 3.0359	Sterimol/B2: 4.48557	Sterimol/B3: 4.80249
Sterimol/B4: 5.65684	Sterimol/L: 17.1837

Surface and Volume Properties
Accessible surface: 587.502	Positive charged surface: 388.513	Negative charged surface: 198.989	Volume: 322.5
Hydrophobic surface: 380.369	Hydrophilic surface: 207.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03413695
PUBCHEM-ZINC05846160