MMsINC Database Search


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MMsINC code: MMs01131717

Type: Neutral
Formula: C₂₄H₁₉F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)Nc1cc(C)c(cc1)C)-c1ccc(F)cc1

InChI:

InChI=1/C24H19F2N3O/c1-15-7-10-18(13-16(15)2)27-24(30)23-14-22(20-5-3-4-6-21(20)26)28-29(23)19-11-8-17(25)9-12-19/h3-14H,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.865 kcal/mol

Physical Properties
Molecular Weight: 403.432 g/mol	logS: -7.59468	SlogP: 5.68664	Reactive groups: 0

Topological Properties
Globularity: 0.0334041	Sterimol/B1: 2.85808	Sterimol/B2: 3.73967	Sterimol/B3: 5.66063
Sterimol/B4: 8.54977	Sterimol/L: 17.9892

Surface and Volume Properties
Accessible surface: 679.443	Positive charged surface: 353.165	Negative charged surface: 326.277	Volume: 374.5
Hydrophobic surface: 631.133	Hydrophilic surface: 48.31

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

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Ions/Tautomers related molecules: no related molecules available.