MMsINC Database Search


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

MMsINC code: MMs00744416

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.038 kcal/mol

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

Topological Properties
Globularity: 0.168184	Sterimol/B1: 2.50646	Sterimol/B2: 4.82481	Sterimol/B3: 6.04351
Sterimol/B4: 6.55278	Sterimol/L: 16.492

Surface and Volume Properties
Accessible surface: 606.516	Positive charged surface: 354.038	Negative charged surface: 247.446	Volume: 341.25
Hydrophobic surface: 528.295	Hydrophilic surface: 78.221

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.