MMsINC Database Search


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

MMsINC code: MMs00885295

Type: Neutral
Formula: C₂₅H₁₉FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2ccccc2C)-c2ccccc2)cc1

InChI:

InChI=1/C25H19FN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.867 kcal/mol

Physical Properties
Molecular Weight: 394.453 g/mol	logS: -8.34598	SlogP: 6.27862	Reactive groups: 0

Topological Properties
Globularity: 0.058669	Sterimol/B1: 2.54511	Sterimol/B2: 4.52132	Sterimol/B3: 6.1222
Sterimol/B4: 6.24646	Sterimol/L: 17.4625

Surface and Volume Properties
Accessible surface: 643.924	Positive charged surface: 368.635	Negative charged surface: 270.837	Volume: 383.375
Hydrophobic surface: 587.664	Hydrophilic surface: 56.26

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.