MMsINC Database Search


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

MMsINC code: MMs00535490

Type: Neutral
Formula: C₂₅H₂₄FNO₃

SMILES:

Fc1ccc(cc1)COc1ccc(cc1)\C=N\c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C25H24FNO3/c1-2-3-16-29-25(28)21-8-12-23(13-9-21)27-17-19-6-14-24(15-7-19)30-18-20-4-10-22(26)11-5-20/h4-15,17H,2-3,16,18H2,1H3/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9611 kcal/mol

Physical Properties
Molecular Weight: 405.469 g/mol	logS: -6.84881	SlogP: 6.3786	Reactive groups: 0

Topological Properties
Globularity: 0.0136714	Sterimol/B1: 2.11685	Sterimol/B2: 3.23861	Sterimol/B3: 3.59213
Sterimol/B4: 6.76001	Sterimol/L: 27.1931

Surface and Volume Properties
Accessible surface: 767.213	Positive charged surface: 464.74	Negative charged surface: 302.474	Volume: 399
Hydrophobic surface: 680.411	Hydrophilic surface: 86.802

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.