MMsINC Database Search


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MMsINC code: MMs01060091

Type: Neutral
Formula: C₂₄H₂₂FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCc2ncccc2)c(C)c1C

InChI:

InChI=1/C24H22FN3O/c1-16-17(2)28(15-18-6-9-20(25)10-7-18)23-11-8-19(13-22(16)23)24(29)27-14-21-5-3-4-12-26-21/h3-13H,14-15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1051 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -4.91434	SlogP: 5.30334	Reactive groups: 0

Topological Properties
Globularity: 0.0588371	Sterimol/B1: 2.27122	Sterimol/B2: 2.97191	Sterimol/B3: 4.6809
Sterimol/B4: 9.77741	Sterimol/L: 17.6863

Surface and Volume Properties
Accessible surface: 676.157	Positive charged surface: 391.577	Negative charged surface: 278.774	Volume: 378.375
Hydrophobic surface: 599.738	Hydrophilic surface: 76.419

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.