MMsINC Database Search


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MMsINC code: MMs01538471

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C22H26N2O5/c1-14(2)29-18-10-8-17(9-11-18)22(27)28-13-21(26)23-12-20(25)24-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.811 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -5.2748	SlogP: 3.00234	Reactive groups: 0

Topological Properties
Globularity: 0.00900865	Sterimol/B1: 2.69537	Sterimol/B2: 3.33003	Sterimol/B3: 3.63871
Sterimol/B4: 5.4437	Sterimol/L: 25.0245

Surface and Volume Properties
Accessible surface: 731.839	Positive charged surface: 462.831	Negative charged surface: 269.008	Volume: 389.125
Hydrophobic surface: 559.572	Hydrophilic surface: 172.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.