MMsINC Database Search


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

MMsINC code: MMs03449364

Type: Neutral
Formula: C₂₁H₁₉F₂N₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2C)cc1N1CCNCC1

InChI:

InChI=1/C21H19F2N3O3/c1-12-8-13(22)2-3-17(12)26-11-15(21(28)29)20(27)14-9-16(23)19(10-18(14)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)=161.413 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -4.46152	SlogP: 2.98572	Reactive groups: 1

Topological Properties
Globularity: 0.156491	Sterimol/B1: 2.16922	Sterimol/B2: 5.15279	Sterimol/B3: 6.28279
Sterimol/B4: 7.39634	Sterimol/L: 15.3847

Surface and Volume Properties
Accessible surface: 603.769	Positive charged surface: 378.368	Negative charged surface: 225.401	Volume: 349.375
Hydrophobic surface: 436.394	Hydrophilic surface: 167.375

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.