MMsINC Database Search


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MMsINC code: MMs01979700

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc(OC)cc1)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H26N2O4/c1-27-19-13-9-18(10-14-19)23-21(25)15-28-20-11-7-16(8-12-20)22(26)24-17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9083 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.09934	SlogP: 3.7752	Reactive groups: 0

Topological Properties
Globularity: 0.0160342	Sterimol/B1: 2.96996	Sterimol/B2: 3.27663	Sterimol/B3: 3.88725
Sterimol/B4: 5.73583	Sterimol/L: 24.6603

Surface and Volume Properties
Accessible surface: 702.155	Positive charged surface: 482.387	Negative charged surface: 219.768	Volume: 376.625
Hydrophobic surface: 602.243	Hydrophilic surface: 99.912

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.