MMsINC Database Search


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MMsINC code: MMs00859919

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(Nc2c3cc(OCC)ccc3ncc2C(OCC)=O)cc1

InChI:

InChI=1/C22H24N2O4/c1-4-26-16-9-7-15(8-10-16)24-21-18-13-17(27-5-2)11-12-20(18)23-14-19(21)22(25)28-6-3/h7-14H,4-6H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.182 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.05786	SlogP: 4.9525	Reactive groups: 0

Topological Properties
Globularity: 0.122231	Sterimol/B1: 2.09525	Sterimol/B2: 2.70524	Sterimol/B3: 5.89251
Sterimol/B4: 12.9794	Sterimol/L: 17.4569

Surface and Volume Properties
Accessible surface: 699.525	Positive charged surface: 497.233	Negative charged surface: 199.004	Volume: 372.5
Hydrophobic surface: 557.487	Hydrophilic surface: 142.038

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.