MMsINC Database Search


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

MMsINC code: MMs01813630

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1ccccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC

InChI:

InChI=1/C21H19FN4O2/c1-3-10-26-20-16(12-13-11-14(28-2)8-9-18(13)23-20)19(25-26)24-21(27)15-6-4-5-7-17(15)22/h4-9,11-12H,3,10H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7193 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -6.5428	SlogP: 4.6609	Reactive groups: 0

Topological Properties
Globularity: 0.015564	Sterimol/B1: 1.97314	Sterimol/B2: 2.45803	Sterimol/B3: 3.22746
Sterimol/B4: 11.6873	Sterimol/L: 18.0381

Surface and Volume Properties
Accessible surface: 656.755	Positive charged surface: 413.836	Negative charged surface: 232.069	Volume: 351.75
Hydrophobic surface: 557.356	Hydrophilic surface: 99.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.