MMsINC Database Search


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

MMsINC code: MMs03449452

Type: Neutral
Formula: C₂₁H₁₉F₂N₃O₃

SMILES:

Fc1cc(ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNCC3)cc12)C

InChI:

InChI=1/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.82 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -4.77497	SlogP: 2.98572	Reactive groups: 1

Topological Properties
Globularity: 0.116794	Sterimol/B1: 2.0398	Sterimol/B2: 3.61398	Sterimol/B3: 3.87992
Sterimol/B4: 11.1143	Sterimol/L: 15.5569

Surface and Volume Properties
Accessible surface: 623.429	Positive charged surface: 398.16	Negative charged surface: 225.269	Volume: 351.125
Hydrophobic surface: 451.712	Hydrophilic surface: 171.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.