MMsINC Database Search


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

MMsINC code: MMs00762336

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(Nc1nc(ccc1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18FN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -4.60522	SlogP: 5.07992	Reactive groups: 0

Topological Properties
Globularity: 0.159394	Sterimol/B1: 2.3207	Sterimol/B2: 3.91928	Sterimol/B3: 4.79952
Sterimol/B4: 9.48274	Sterimol/L: 16.2902

Surface and Volume Properties
Accessible surface: 609.987	Positive charged surface: 353.813	Negative charged surface: 250.484	Volume: 343.75
Hydrophobic surface: 533.595	Hydrophilic surface: 76.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.