MMsINC Database Search


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

MMsINC code: MMs01078253

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(C)c1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H20N2O5/c1-3-29-22(27)19-14(17-12-13(28-2)8-9-18(17)23-19)10-11-24-20(25)15-6-4-5-7-16(15)21(24)26/h4-9,12,23H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6344 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.96624	SlogP: 3.19187	Reactive groups: 0

Topological Properties
Globularity: 0.0196986	Sterimol/B1: 2.40969	Sterimol/B2: 2.71164	Sterimol/B3: 2.76218
Sterimol/B4: 13.7152	Sterimol/L: 16.495

Surface and Volume Properties
Accessible surface: 663.709	Positive charged surface: 434.055	Negative charged surface: 225.418	Volume: 361.875
Hydrophobic surface: 515.334	Hydrophilic surface: 148.375

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.