MMsINC Database Search


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

MMsINC code: MMs01144136

Type: Neutral
Formula: C₂₄H₁₉F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCc1ccc(F)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H19F2N3O/c1-16-6-12-19(13-7-16)29-23(14-22(28-29)20-4-2-3-5-21(20)26)24(30)27-15-17-8-10-18(25)11-9-17/h2-14H,15H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4603 kcal/mol

Physical Properties
Molecular Weight: 403.432 g/mol	logS: -7.0648	SlogP: 5.32232	Reactive groups: 0

Topological Properties
Globularity: 0.0548357	Sterimol/B1: 2.34292	Sterimol/B2: 3.57588	Sterimol/B3: 3.77737
Sterimol/B4: 13.5898	Sterimol/L: 16.7369

Surface and Volume Properties
Accessible surface: 690.265	Positive charged surface: 369.986	Negative charged surface: 320.279	Volume: 377.5
Hydrophobic surface: 637.124	Hydrophilic surface: 53.141

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.