MMsINC Database Search


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MMsINC code: MMs01355600

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H24N2O4/c23-22(27)24-19-12-10-18(11-13-19)21(26)28-14-20(25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15H,1-5,14H2,(H3,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6341 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -6.96314	SlogP: 4.2646	Reactive groups: 0

Topological Properties
Globularity: 0.0170282	Sterimol/B1: 2.59688	Sterimol/B2: 3.55405	Sterimol/B3: 3.72745
Sterimol/B4: 5.92068	Sterimol/L: 23.5354

Surface and Volume Properties
Accessible surface: 676.285	Positive charged surface: 438.489	Negative charged surface: 237.796	Volume: 366.625
Hydrophobic surface: 477.653	Hydrophilic surface: 198.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.