MMsINC Database Search


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MMsINC code: MMs01900476

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)/C(=N\O)/CCCCCC\C(=N\O)\c1ccc(OC)cc1

InChI:

InChI=1/C22H28N2O4/c1-27-19-13-9-17(10-14-19)21(23-25)7-5-3-4-6-8-22(24-26)18-11-15-20(28-2)16-12-18/h9-16,25-26H,3-8H2,1-2H3/b23-21+,24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.965 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.71806	SlogP: 5.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0257893	Sterimol/B1: 2.52986	Sterimol/B2: 2.90249	Sterimol/B3: 3.5039
Sterimol/B4: 10.4318	Sterimol/L: 18.8405

Surface and Volume Properties
Accessible surface: 728.188	Positive charged surface: 511.681	Negative charged surface: 216.507	Volume: 389.25
Hydrophobic surface: 569.091	Hydrophilic surface: 159.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.