MMsINC Database Search


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

MMsINC code: MMs03164537

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(\N=C/2\c3cc(OC)cc4c3N(C\2=O)C(CC4C)(C)C)cc1

InChI:

InChI=1/C21H21FN2O2/c1-12-11-21(2,3)24-19-16(12)9-15(26-4)10-17(19)18(20(24)25)23-14-7-5-13(22)6-8-14/h5-10,12H,11H2,1-4H3/b23-18+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.824 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.754	SlogP: 4.5875	Reactive groups: 0

Topological Properties
Globularity: 0.0895782	Sterimol/B1: 2.39686	Sterimol/B2: 3.3093	Sterimol/B3: 3.9659
Sterimol/B4: 7.90385	Sterimol/L: 14.3257

Surface and Volume Properties
Accessible surface: 552.313	Positive charged surface: 351.522	Negative charged surface: 200.791	Volume: 333.875
Hydrophobic surface: 440.238	Hydrophilic surface: 112.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.