MMsINC Database Search


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MMsINC code: MMs01549616

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1c2c(cccc2)c(C)c1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C22H22N2O5/c1-14-8-10-16(11-9-14)23-19(25)12-24(3)20(26)13-28-22(27)21-15(2)17-6-4-5-7-18(17)29-21/h4-11H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.264 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -6.06226	SlogP: 3.30354	Reactive groups: 0

Topological Properties
Globularity: 0.048315	Sterimol/B1: 2.31439	Sterimol/B2: 2.60925	Sterimol/B3: 5.16427
Sterimol/B4: 9.10662	Sterimol/L: 20.6368

Surface and Volume Properties
Accessible surface: 707.015	Positive charged surface: 447.125	Negative charged surface: 254.491	Volume: 378.125
Hydrophobic surface: 587.491	Hydrophilic surface: 119.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.