MMsINC Database Search


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

MMsINC code: MMs01161920

Type: Neutral
Formula: C₂₄H₁₉F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCCc1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C24H19F2N3O/c25-18-10-12-19(13-11-18)29-23(16-22(28-29)20-8-4-5-9-21(20)26)24(30)27-15-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2442 kcal/mol

Physical Properties
Molecular Weight: 403.432 g/mol	logS: -6.65235	SlogP: 4.78997	Reactive groups: 0

Topological Properties
Globularity: 0.0403052	Sterimol/B1: 3.61383	Sterimol/B2: 3.66234	Sterimol/B3: 5.7479
Sterimol/B4: 8.94392	Sterimol/L: 19.2087

Surface and Volume Properties
Accessible surface: 687.93	Positive charged surface: 361.783	Negative charged surface: 326.147	Volume: 380.75
Hydrophobic surface: 637.652	Hydrophilic surface: 50.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.