MMsINC Database Search


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

MMsINC code: MMs01926424

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C

InChI:

InChI=1/C21H22N2O4/c1-4-27-19-8-6-5-7-17(19)21(25)23(2)13-15-11-14-9-10-16(26-3)12-18(14)22-20(15)24/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.104 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.48723	SlogP: 3.2016	Reactive groups: 0

Topological Properties
Globularity: 0.109587	Sterimol/B1: 2.49593	Sterimol/B2: 3.76677	Sterimol/B3: 4.58158
Sterimol/B4: 9.06317	Sterimol/L: 16.9842

Surface and Volume Properties
Accessible surface: 620.267	Positive charged surface: 438.331	Negative charged surface: 181.937	Volume: 354.625
Hydrophobic surface: 515.501	Hydrophilic surface: 104.766

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.