MMsINC Database Search


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

MMsINC code: MMs00190469

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2cc(ccc2)C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O5/c1-4-29-22(28)14-8-7-9-15(12-14)23-19(25)18(13(2)3)24-20(26)16-10-5-6-11-17(16)21(24)27/h5-13,18H,4H2,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.16 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.37085	SlogP: 3.1226	Reactive groups: 0

Topological Properties
Globularity: 0.053813	Sterimol/B1: 3.93789	Sterimol/B2: 4.05683	Sterimol/B3: 4.32828
Sterimol/B4: 8.21078	Sterimol/L: 16.6308

Surface and Volume Properties
Accessible surface: 664.422	Positive charged surface: 390.626	Negative charged surface: 273.796	Volume: 370.375
Hydrophobic surface: 486.258	Hydrophilic surface: 178.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.