MMsINC Database Search


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MMsINC code: MMs01545746

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

O1CCN(CC1)C(=O)COC(=O)CCCN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C22H22N2O6/c25-18(23-10-12-29-13-11-23)14-30-19(26)8-3-9-24-21(27)16-6-1-4-15-5-2-7-17(20(15)16)22(24)28/h1-2,4-7H,3,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2009 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.66253	SlogP: 1.618	Reactive groups: 1

Topological Properties
Globularity: 0.0496604	Sterimol/B1: 2.47094	Sterimol/B2: 4.0888	Sterimol/B3: 4.23966
Sterimol/B4: 7.26855	Sterimol/L: 21.1547

Surface and Volume Properties
Accessible surface: 680.521	Positive charged surface: 448.231	Negative charged surface: 221.219	Volume: 372.25
Hydrophobic surface: 529.961	Hydrophilic surface: 150.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.