MMsINC Database Search


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

MMsINC code: MMs03074587

Type: Neutral
Formula: C₂₂H₂₀FN₃O

SMILES:

Fc1ccccc1C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C22H20FN3O/c1-14-13-15(2)25-21-20(14)17-8-4-6-10-19(17)26(21)12-11-24-22(27)16-7-3-5-9-18(16)23/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8129 kcal/mol

Physical Properties
Molecular Weight: 361.42 g/mol	logS: -6.88971	SlogP: 4.64184	Reactive groups: 0

Topological Properties
Globularity: 0.0532658	Sterimol/B1: 3.6832	Sterimol/B2: 4.32751	Sterimol/B3: 5.78871
Sterimol/B4: 6.98015	Sterimol/L: 17.855

Surface and Volume Properties
Accessible surface: 642.019	Positive charged surface: 366.331	Negative charged surface: 263.765	Volume: 350.375
Hydrophobic surface: 598.644	Hydrophilic surface: 43.375

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.