MMsINC Database Search


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

MMsINC code: MMs00913815

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1

InChI:

InChI=1/C22H22FN3O/c1-15-12-21(26-10-3-2-4-11-26)25-20-9-8-18(14-19(15)20)24-22(27)16-6-5-7-17(23)13-16/h5-9,12-14H,2-4,10-11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.762 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.70513	SlogP: 4.92492	Reactive groups: 0

Topological Properties
Globularity: 0.0214213	Sterimol/B1: 2.19605	Sterimol/B2: 3.02411	Sterimol/B3: 3.32657
Sterimol/B4: 7.39133	Sterimol/L: 20.3131

Surface and Volume Properties
Accessible surface: 629.933	Positive charged surface: 397.747	Negative charged surface: 227.515	Volume: 349.625
Hydrophobic surface: 568.288	Hydrophilic surface: 61.645

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.