MMsINC Database Search


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

MMsINC code: MMs01283440

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C22H20N2O5/c1-14-11-15(2)24(23-14)18-6-3-16(4-7-18)22(26)29-13-19(25)17-5-8-20-21(12-17)28-10-9-27-20/h3-8,11-12H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.761 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.89615	SlogP: 3.30004	Reactive groups: 0

Topological Properties
Globularity: 0.0130922	Sterimol/B1: 2.2166	Sterimol/B2: 2.40002	Sterimol/B3: 4.07187
Sterimol/B4: 6.90317	Sterimol/L: 22.8685

Surface and Volume Properties
Accessible surface: 680.44	Positive charged surface: 422.399	Negative charged surface: 258.041	Volume: 369.125
Hydrophobic surface: 568.57	Hydrophilic surface: 111.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.