MMsINC Database Search


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MMsINC code: MMs01327599

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H22N2O4/c1-15(25)16-9-11-18(12-10-16)24-21(26)14-28-22(27)8-4-5-17-13-23-20-7-3-2-6-19(17)20/h2-3,6-7,9-13,23H,4-5,8,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4846 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.51037	SlogP: 3.87507	Reactive groups: 1

Topological Properties
Globularity: 0.0278088	Sterimol/B1: 3.41154	Sterimol/B2: 3.75654	Sterimol/B3: 4.42597
Sterimol/B4: 4.90823	Sterimol/L: 23.5778

Surface and Volume Properties
Accessible surface: 695.297	Positive charged surface: 420.414	Negative charged surface: 269.811	Volume: 369
Hydrophobic surface: 522.151	Hydrophilic surface: 173.146

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.