MMsINC Database Search


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MMsINC code: MMs01264250

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NCCOC

InChI:

InChI=1/C22H22N2O4/c1-15-20(22(26)28-14-19(25)23-12-13-27-2)17-10-6-7-11-18(17)24-21(15)16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.407 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.22601	SlogP: 3.12962	Reactive groups: 0

Topological Properties
Globularity: 0.0338669	Sterimol/B1: 3.11856	Sterimol/B2: 4.10175	Sterimol/B3: 4.25183
Sterimol/B4: 8.74751	Sterimol/L: 20.1665

Surface and Volume Properties
Accessible surface: 684.379	Positive charged surface: 443.44	Negative charged surface: 233.907	Volume: 367.125
Hydrophobic surface: 579.216	Hydrophilic surface: 105.163

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.