MMsINC Database Search


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

MMsINC code: MMs01171217

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C20H20FN3O2/c1-3-11-22-20(25)19-13-18(14-5-4-6-17(12-14)26-2)23-24(19)16-9-7-15(21)8-10-16/h4-10,12-13H,3,11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0013 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.10736	SlogP: 3.8268	Reactive groups: 0

Topological Properties
Globularity: 0.0233206	Sterimol/B1: 2.55209	Sterimol/B2: 2.96204	Sterimol/B3: 2.97897
Sterimol/B4: 11.0121	Sterimol/L: 17.7786

Surface and Volume Properties
Accessible surface: 641.189	Positive charged surface: 399.593	Negative charged surface: 241.596	Volume: 339.5
Hydrophobic surface: 556.141	Hydrophilic surface: 85.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.