MMsINC Database Search


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

MMsINC code: MMs02236562

Type: Ionized
Formula: C₂₃H₂₁FNO₂-

SMILES:

Fc1cc2c(nc(-c3ccc(cc3)C3CCCCC3)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C23H22FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0368 kcal/mol

Physical Properties
Molecular Weight: 362.424 g/mol	logS: -8.00188	SlogP: 4.76052	Reactive groups: 0

Topological Properties
Globularity: 0.0396713	Sterimol/B1: 2.29037	Sterimol/B2: 3.12182	Sterimol/B3: 3.81355
Sterimol/B4: 7.93026	Sterimol/L: 18.5842

Surface and Volume Properties
Accessible surface: 617.513	Positive charged surface: 358.779	Negative charged surface: 252.074	Volume: 351.25
Hydrophobic surface: 531.426	Hydrophilic surface: 86.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02236561
NCID-ZINC01578570