MMsINC Database Search


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MMsINC code: MMs01191247

Type: Neutral
Formula: C₂₂H₂₅F₂N₅O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(Cc1cccnc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C22H25F2N5O/c1-22(2,3)27-21(30)29(14-17-5-4-8-25-12-17)15-20-26-9-10-28(20)13-16-6-7-18(23)19(24)11-16/h4-12H,13-15H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1898 kcal/mol

Physical Properties
Molecular Weight: 413.472 g/mol	logS: -3.44554	SlogP: 4.9141	Reactive groups: 0

Topological Properties
Globularity: 0.159081	Sterimol/B1: 3.38334	Sterimol/B2: 4.4529	Sterimol/B3: 5.20262
Sterimol/B4: 9.27782	Sterimol/L: 15.5606

Surface and Volume Properties
Accessible surface: 650.719	Positive charged surface: 417.929	Negative charged surface: 232.79	Volume: 391.5
Hydrophobic surface: 531.083	Hydrophilic surface: 119.636

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.