MMsINC Database Search


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MMsINC code: MMs00799263

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O1CCN(CC1)C(=O)COc1cc(C)c(NC(=O)c2cccc(C)c2OC)cc1

InChI:

InChI=1/C22H26N2O5/c1-15-5-4-6-18(21(15)27-3)22(26)23-19-8-7-17(13-16(19)2)29-14-20(25)24-9-11-28-12-10-24/h4-8,13H,9-12,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.52 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.13463	SlogP: 2.80194	Reactive groups: 0

Topological Properties
Globularity: 0.0296803	Sterimol/B1: 2.31841	Sterimol/B2: 3.269	Sterimol/B3: 3.91248
Sterimol/B4: 8.51364	Sterimol/L: 20.6689

Surface and Volume Properties
Accessible surface: 687.602	Positive charged surface: 491.728	Negative charged surface: 195.873	Volume: 385.125
Hydrophobic surface: 609.313	Hydrophilic surface: 78.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.