MMsINC Database Search


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

MMsINC code: MMs00180324

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18FN3O/c1-22-17(14-5-9-16(23-2)10-6-14)12-21-18(22)20-11-13-3-7-15(19)8-4-13/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)=65.4897 kcal/mol

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

Topological Properties
Globularity: 0.0335951	Sterimol/B1: 2.25038	Sterimol/B2: 3.4348	Sterimol/B3: 3.95308
Sterimol/B4: 5.95488	Sterimol/L: 19.2915

Surface and Volume Properties
Accessible surface: 572.924	Positive charged surface: 384.741	Negative charged surface: 188.183	Volume: 303.75
Hydrophobic surface: 521.903	Hydrophilic surface: 51.021

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.