MMsINC Database Search


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

MMsINC code: MMs01034208

Type: Neutral
Formula: C₂₅H₂₉FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c(C)c(CNCCc2ccc(OCC)cc2)c(C(O)=O)c1C

InChI:

InChI=1/C25H29FN2O3/c1-4-31-22-11-7-19(8-12-22)13-14-27-15-23-17(2)28(18(3)24(23)25(29)30)16-20-5-9-21(26)10-6-20/h5-12,27H,4,13-16H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5477 kcal/mol

Physical Properties
Molecular Weight: 424.516 g/mol	logS: -4.32863	SlogP: 5.25431	Reactive groups: 0

Topological Properties
Globularity: 0.0398539	Sterimol/B1: 3.12299	Sterimol/B2: 4.65818	Sterimol/B3: 4.79716
Sterimol/B4: 5.9312	Sterimol/L: 22.3613

Surface and Volume Properties
Accessible surface: 751.737	Positive charged surface: 457.516	Negative charged surface: 294.221	Volume: 423.5
Hydrophobic surface: 603.088	Hydrophilic surface: 148.649

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.