MMsINC Database Search


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MMsINC code: MMs00173421

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C22H26N2O4/c1-15-10-12-24(13-11-15)22(26)16-4-7-18(8-5-16)23-21(25)17-6-9-19(27-2)20(14-17)28-3/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.126 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.76514	SlogP: 3.8282	Reactive groups: 0

Topological Properties
Globularity: 0.020835	Sterimol/B1: 2.47847	Sterimol/B2: 3.1459	Sterimol/B3: 4.54437
Sterimol/B4: 6.40215	Sterimol/L: 20.9635

Surface and Volume Properties
Accessible surface: 676.068	Positive charged surface: 490.249	Negative charged surface: 185.818	Volume: 373.25
Hydrophobic surface: 567.471	Hydrophilic surface: 108.597

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.