MMsINC Database Search


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MMsINC code: MMs01235560

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1C(=N\C(=C/c2ccc(N(CC)CC)cc2)\C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H24N2O4/c1-5-24(6-2)17-10-7-15(8-11-17)13-18-22(25)28-21(23-18)16-9-12-19(26-3)20(14-16)27-4/h7-14H,5-6H2,1-4H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.369 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.7396	SlogP: 3.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0258546	Sterimol/B1: 2.03731	Sterimol/B2: 4.92417	Sterimol/B3: 6.07332
Sterimol/B4: 6.93605	Sterimol/L: 19.0199

Surface and Volume Properties
Accessible surface: 679.835	Positive charged surface: 467.379	Negative charged surface: 212.456	Volume: 375.125
Hydrophobic surface: 524.921	Hydrophilic surface: 154.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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.