MMsINC Database Search


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

MMsINC code: MMs01024683

Type: Neutral
Formula: C₂₅H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2ccc(OC)cc2)c1C(O)=O

InChI:

InChI=1/C25H23FN2O3/c1-31-20-11-9-17(10-12-20)14-27-15-22-21-7-2-3-8-23(21)28(24(22)25(29)30)16-18-5-4-6-19(26)13-18/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)=82.7693 kcal/mol

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

Topological Properties
Globularity: 0.0624638	Sterimol/B1: 2.52416	Sterimol/B2: 5.39831	Sterimol/B3: 5.51487
Sterimol/B4: 5.91427	Sterimol/L: 20.0724

Surface and Volume Properties
Accessible surface: 694.627	Positive charged surface: 424.684	Negative charged surface: 264.824	Volume: 400.25
Hydrophobic surface: 586.985	Hydrophilic surface: 107.642

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.