MMsINC Database Search


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MMsINC code: MMs01420458

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)c1cc(cc(c1)C)C)CC(=O)N(CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C22H26N2O4/c1-5-17-8-6-7-9-19(17)23-20(25)13-24(4)21(26)14-28-22(27)18-11-15(2)10-16(3)12-18/h6-12H,5,13-14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.184 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.45315	SlogP: 3.11971	Reactive groups: 0

Topological Properties
Globularity: 0.0735367	Sterimol/B1: 2.49363	Sterimol/B2: 4.43292	Sterimol/B3: 6.77849
Sterimol/B4: 7.2136	Sterimol/L: 19.8176

Surface and Volume Properties
Accessible surface: 711.437	Positive charged surface: 461.273	Negative charged surface: 250.164	Volume: 383
Hydrophobic surface: 590.868	Hydrophilic surface: 120.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.