MMsINC Database Search


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MMsINC code: MMs03136461

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC(=O)N1CCc2c(C1)cccc2)CCOC

InChI:

InChI=1/C22H26N2O4/c1-27-13-12-24(22(26)18-8-5-9-20(14-18)28-2)16-21(25)23-11-10-17-6-3-4-7-19(17)15-23/h3-9,14H,10-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.043 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -3.63639	SlogP: 2.63507	Reactive groups: 0

Topological Properties
Globularity: 0.178231	Sterimol/B1: 3.15752	Sterimol/B2: 4.06227	Sterimol/B3: 5.47399
Sterimol/B4: 9.25288	Sterimol/L: 15.9523

Surface and Volume Properties
Accessible surface: 647.021	Positive charged surface: 475.554	Negative charged surface: 171.467	Volume: 378
Hydrophobic surface: 584.619	Hydrophilic surface: 62.402

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.