MMsINC Database Search


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

MMsINC code: MMs00180336

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18FN3O/c1-22-17(13-7-9-15(23-2)10-8-13)12-21-18(22)20-11-14-5-3-4-6-16(14)19/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.566 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.78975	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0347904	Sterimol/B1: 2.27563	Sterimol/B2: 3.61075	Sterimol/B3: 3.79577
Sterimol/B4: 6.01512	Sterimol/L: 19.0533

Surface and Volume Properties
Accessible surface: 573.298	Positive charged surface: 385.347	Negative charged surface: 187.951	Volume: 302.625
Hydrophobic surface: 523.485	Hydrophilic surface: 49.813

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.