MMsINC Database Search


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

MMsINC code: MMs01208412

Type: Neutral
Formula: C₂₄H₂₁FN₄O₂

SMILES:

Fc1ccccc1-c1nc(OCC)nn1-c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C24H21FN4O2/c1-3-31-24-27-22(20-6-4-5-7-21(20)25)29(28-24)19-14-12-18(13-15-19)26-23(30)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.784 kcal/mol

Physical Properties
Molecular Weight: 416.456 g/mol	logS: -8.10513	SlogP: 5.03282	Reactive groups: 0

Topological Properties
Globularity: 0.0200334	Sterimol/B1: 2.16284	Sterimol/B2: 2.89645	Sterimol/B3: 3.69316
Sterimol/B4: 10.2128	Sterimol/L: 21.8272

Surface and Volume Properties
Accessible surface: 716.886	Positive charged surface: 416.411	Negative charged surface: 300.475	Volume: 394
Hydrophobic surface: 609.874	Hydrophilic surface: 107.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.