MMsINC Database Search


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

MMsINC code: MMs00251542

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)C

InChI:

InChI=1/C21H19FN2O4/c1-13(25)24(11-14-2-4-17(22)5-3-14)12-16-8-15-9-19-20(28-7-6-27-19)10-18(15)23-21(16)26/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0319 kcal/mol

Physical Properties
Molecular Weight: 382.391 g/mol	logS: -4.6112	SlogP: 3.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0490136	Sterimol/B1: 2.42225	Sterimol/B2: 2.4524	Sterimol/B3: 4.45317
Sterimol/B4: 8.34392	Sterimol/L: 18.0623

Surface and Volume Properties
Accessible surface: 603.803	Positive charged surface: 383.585	Negative charged surface: 220.218	Volume: 345.75
Hydrophobic surface: 502.305	Hydrophilic surface: 101.498

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.