MMsINC Database Search


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

MMsINC code: MMs01071499

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O₂

SMILES:

Fc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(C)c(cc2)C)ccc1F

InChI:

InChI=1/C22H18F2N4O2/c1-13-5-7-16(10-14(13)2)28-22(30)17-4-3-9-25-21(17)27(28)12-20(29)26-15-6-8-18(23)19(24)11-15/h3-11H,12H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.332 kcal/mol

Physical Properties
Molecular Weight: 408.408 g/mol	logS: -5.78746	SlogP: 3.99714	Reactive groups: 0

Topological Properties
Globularity: 0.178889	Sterimol/B1: 3.50106	Sterimol/B2: 4.08613	Sterimol/B3: 4.90004
Sterimol/B4: 10.7452	Sterimol/L: 14.399

Surface and Volume Properties
Accessible surface: 660.276	Positive charged surface: 373.157	Negative charged surface: 287.119	Volume: 364.125
Hydrophobic surface: 570.372	Hydrophilic surface: 89.904

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.