MMsINC Database Search


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MMsINC code: MMs01367608

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)Nc1ccc(N(CC)CC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.968 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.76702	SlogP: 3.1737	Reactive groups: 1

Topological Properties
Globularity: 0.03477	Sterimol/B1: 1.969	Sterimol/B2: 5.31227	Sterimol/B3: 5.3715
Sterimol/B4: 6.16876	Sterimol/L: 20.1057

Surface and Volume Properties
Accessible surface: 696.936	Positive charged surface: 427.626	Negative charged surface: 269.311	Volume: 374.375
Hydrophobic surface: 505.097	Hydrophilic surface: 191.839

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.