MMsINC Database Search


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

MMsINC code: MMs00464502

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃

SMILES:

Fc1ccccc1C1N(C(=O)C)C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C21H19FN2O3/c1-12(25)24-18(21(26)27-2)11-15-13-7-4-6-10-17(13)23-19(15)20(24)14-8-3-5-9-16(14)22/h3-10,18,20,23H,11H2,1-2H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.087 kcal/mol

Physical Properties
Molecular Weight: 366.392 g/mol	logS: -4.53012	SlogP: 3.43807	Reactive groups: 0

Topological Properties
Globularity: 0.117514	Sterimol/B1: 4.05688	Sterimol/B2: 4.09454	Sterimol/B3: 5.4941
Sterimol/B4: 7.65302	Sterimol/L: 14.3726

Surface and Volume Properties
Accessible surface: 569.022	Positive charged surface: 347.007	Negative charged surface: 216.56	Volume: 331.875
Hydrophobic surface: 505.654	Hydrophilic surface: 63.368

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

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.