MMsINC Database Search


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

MMsINC code: MMs03153760

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cccc(OC)c1O

InChI:

InChI=1/C18H18FN3O2/c1-22-15(12-6-8-14(19)9-7-12)11-21-18(22)20-10-13-4-3-5-16(24-2)17(13)23/h3-9,11,23H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5913 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.4278	SlogP: 4.1781	Reactive groups: 0

Topological Properties
Globularity: 0.0464989	Sterimol/B1: 2.96981	Sterimol/B2: 3.16509	Sterimol/B3: 4.74757
Sterimol/B4: 5.32601	Sterimol/L: 18.6214

Surface and Volume Properties
Accessible surface: 578.461	Positive charged surface: 391.482	Negative charged surface: 186.979	Volume: 306.875
Hydrophobic surface: 491.827	Hydrophilic surface: 86.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.