MMsINC Database Search


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

MMsINC code: MMs01167956

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H23FN4O2/c1-16-6-5-7-18(14-16)28-22(15-21(25-28)19-8-3-4-9-20(19)24)23(30)27-12-10-26(11-13-27)17(2)29/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.585 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -5.11871	SlogP: 3.29112	Reactive groups: 0

Topological Properties
Globularity: 0.0774178	Sterimol/B1: 2.28608	Sterimol/B2: 3.17321	Sterimol/B3: 5.4351
Sterimol/B4: 10.709	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 670.409	Positive charged surface: 420.854	Negative charged surface: 249.556	Volume: 383.75
Hydrophobic surface: 594.717	Hydrophilic surface: 75.692

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.