MMsINC Database Search


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MMsINC code: MMs03473003

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(CC(=O)NC(C)C)c1ccc(cc1)\C=C\1/C(C(OC)=O)=C(N(C(C)C)C/1=O)C

InChI:

InChI=1/C22H28N2O5/c1-13(2)23-19(25)12-29-17-9-7-16(8-10-17)11-18-20(22(27)28-6)15(5)24(14(3)4)21(18)26/h7-11,13-14H,12H2,1-6H3,(H,23,25)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.419 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -4.61755	SlogP: 2.671	Reactive groups: 0

Topological Properties
Globularity: 0.0348416	Sterimol/B1: 2.91719	Sterimol/B2: 4.2637	Sterimol/B3: 4.69715
Sterimol/B4: 7.79369	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 720.885	Positive charged surface: 501.786	Negative charged surface: 219.099	Volume: 398.125
Hydrophobic surface: 547.331	Hydrophilic surface: 173.554

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

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Ions/Tautomers related molecules: no related molecules available.