MMsINC Database Search


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MMsINC code: MMs01310453

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1c2c(nc(C)c1C)cccc2

InChI:

InChI=1/C22H22N2O4/c1-4-27-19-12-8-7-11-18(19)24-20(25)13-28-22(26)21-14(2)15(3)23-17-10-6-5-9-16(17)21/h5-12H,4,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.405 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.20303	SlogP: 4.04584	Reactive groups: 0

Topological Properties
Globularity: 0.0797788	Sterimol/B1: 2.46635	Sterimol/B2: 3.67561	Sterimol/B3: 5.94855
Sterimol/B4: 6.77374	Sterimol/L: 18.1199

Surface and Volume Properties
Accessible surface: 680.272	Positive charged surface: 416.04	Negative charged surface: 258.299	Volume: 366.375
Hydrophobic surface: 565.19	Hydrophilic surface: 115.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.