MMsINC Database Search


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MMsINC code: MMs01703225

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1cc(NC(=O)C)ccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O5/c1-15(24)22-18-9-5-8-17(14-18)21(26)28-19(16-6-3-2-4-7-16)20(25)23-10-12-27-13-11-23/h2-9,14,19H,10-13H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.166 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.10202	SlogP: 2.4974	Reactive groups: 0

Topological Properties
Globularity: 0.151839	Sterimol/B1: 2.36591	Sterimol/B2: 5.03027	Sterimol/B3: 6.67145
Sterimol/B4: 7.30358	Sterimol/L: 17.0805

Surface and Volume Properties
Accessible surface: 657.169	Positive charged surface: 420.124	Negative charged surface: 237.045	Volume: 360.875
Hydrophobic surface: 535.851	Hydrophilic surface: 121.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.