MMsINC Database Search


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MMsINC code: MMs01823861

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ccccc1C(OCCC)=O)cccc2

InChI:

InChI=1/C22H22N2O5/c1-3-13-29-22(28)14-9-5-7-11-16(14)23-20(26)18-19(25)15-10-6-8-12-17(15)24(4-2)21(18)27/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)=98.6632 kcal/mol

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

Topological Properties
Globularity: 0.125527	Sterimol/B1: 2.03937	Sterimol/B2: 4.41299	Sterimol/B3: 5.53582
Sterimol/B4: 10.6382	Sterimol/L: 16.8523

Surface and Volume Properties
Accessible surface: 680.074	Positive charged surface: 425.378	Negative charged surface: 254.696	Volume: 371.75
Hydrophobic surface: 521.655	Hydrophilic surface: 158.419

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.