MMsINC Database Search


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MMsINC code: MMs00142873

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.148 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.02722	SlogP: 3.5277	Reactive groups: 0

Topological Properties
Globularity: 0.162715	Sterimol/B1: 2.32043	Sterimol/B2: 3.12924	Sterimol/B3: 7.47961
Sterimol/B4: 7.89563	Sterimol/L: 15.9196

Surface and Volume Properties
Accessible surface: 670.909	Positive charged surface: 419.234	Negative charged surface: 251.676	Volume: 369
Hydrophobic surface: 513.689	Hydrophilic surface: 157.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.