MMsINC Database Search


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

MMsINC code: MMs01059143

Type: Neutral
Formula: C₂₅H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c2c(ccc(OC)c2)c(CNCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C25H23FN2O3/c1-31-20-10-11-21-22(15-27-14-17-6-3-2-4-7-17)24(25(29)30)28(23(21)13-20)16-18-8-5-9-19(26)12-18/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5275 kcal/mol

Physical Properties
Molecular Weight: 418.468 g/mol	logS: -5.31277	SlogP: 5.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0686772	Sterimol/B1: 2.23583	Sterimol/B2: 3.56657	Sterimol/B3: 3.96603
Sterimol/B4: 11.2304	Sterimol/L: 18.0189

Surface and Volume Properties
Accessible surface: 697.624	Positive charged surface: 421.38	Negative charged surface: 271.522	Volume: 397.875
Hydrophobic surface: 588.507	Hydrophilic surface: 109.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.