MMsINC Database Search


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MMsINC code: MMs01846554

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1c2N(CC(=O)Nc3cc(ccc3)C(OCC)=O)C(=CC(=O)c2ccc1)C

InChI:

InChI=1/C22H22N2O5/c1-4-29-22(27)15-7-5-8-16(12-15)23-20(26)13-24-14(2)11-18(25)17-9-6-10-19(28-3)21(17)24/h5-12H,4,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.27 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.10052	SlogP: 3.4171	Reactive groups: 1

Topological Properties
Globularity: 0.177268	Sterimol/B1: 3.48787	Sterimol/B2: 4.1363	Sterimol/B3: 6.48686
Sterimol/B4: 7.4817	Sterimol/L: 15.9393

Surface and Volume Properties
Accessible surface: 659.397	Positive charged surface: 427.563	Negative charged surface: 231.835	Volume: 370.75
Hydrophobic surface: 520.812	Hydrophilic surface: 138.585

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.