MMsINC Database Search


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

MMsINC code: MMs01811296

Type: Neutral
Formula: C₂₀H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc2nc3c(nc2n1CCCCC)cccc3

InChI:

InChI=1/C20H19FN4/c1-2-3-6-13-25-19(14-9-11-15(21)12-10-14)24-18-20(25)23-17-8-5-4-7-16(17)22-18/h4-5,7-12H,2-3,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1819 kcal/mol

Physical Properties
Molecular Weight: 334.398 g/mol	logS: -8.01197	SlogP: 5.2422	Reactive groups: 0

Topological Properties
Globularity: 0.0343672	Sterimol/B1: 2.15191	Sterimol/B2: 2.82202	Sterimol/B3: 3.45036
Sterimol/B4: 11.2574	Sterimol/L: 15.6358

Surface and Volume Properties
Accessible surface: 597.079	Positive charged surface: 362.423	Negative charged surface: 234.655	Volume: 324.5
Hydrophobic surface: 511.54	Hydrophilic surface: 85.539

Pharmacophoric Properties
Hydrogen bond donors: 0	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.