MMsINC Database Search


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

MMsINC code: MMs01396089

Type: Neutral
Formula: C₂₀H₁₉N₃O₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)CN2C=Nc3c(cccc3)C2=O)ccc1OC

InChI:

InChI=1/C20H19N3O6/c1-27-16-8-7-13(9-17(16)28-2)22-18(24)11-29-19(25)10-23-12-21-15-6-4-3-5-14(15)20(23)26/h3-9,12H,10-11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.626 kcal/mol

Physical Properties
Molecular Weight: 397.387 g/mol	logS: -4.4871	SlogP: 2.0013	Reactive groups: 1

Topological Properties
Globularity: 0.0224405	Sterimol/B1: 2.00781	Sterimol/B2: 3.20816	Sterimol/B3: 3.92342
Sterimol/B4: 7.55161	Sterimol/L: 22.1413

Surface and Volume Properties
Accessible surface: 686.125	Positive charged surface: 476.793	Negative charged surface: 209.332	Volume: 359.25
Hydrophobic surface: 514.654	Hydrophilic surface: 171.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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.