MMsINC Database Search


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

MMsINC code: MMs01630399

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O1CCOc2c1cc(-n1c(C)c(cc1C)C(=O)COC(=O)c1ncc(nc1)C)cc2

InChI:

InChI=1/C22H21N3O5/c1-13-10-24-18(11-23-13)22(27)30-12-19(26)17-8-14(2)25(15(17)3)16-4-5-20-21(9-16)29-7-6-28-20/h4-5,8-11H,6-7,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.098 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -2.85336	SlogP: 3.00346	Reactive groups: 0

Topological Properties
Globularity: 0.02346	Sterimol/B1: 2.33337	Sterimol/B2: 3.45229	Sterimol/B3: 4.21055
Sterimol/B4: 6.92332	Sterimol/L: 22.9919

Surface and Volume Properties
Accessible surface: 697.995	Positive charged surface: 485.066	Negative charged surface: 212.928	Volume: 378.75
Hydrophobic surface: 567.678	Hydrophilic surface: 130.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.