MMsINC Database Search


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MMsINC code: MMs01510064

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC(C)C)c1ccc(cc1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C21H22N2O5/c1-14(2)12-27-16-9-7-15(8-10-16)21(26)28-13-20(25)23-11-19(24)22-17-5-3-4-6-18(17)23/h3-10,14H,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.732 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.78911	SlogP: 2.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0171229	Sterimol/B1: 2.3673	Sterimol/B2: 3.94029	Sterimol/B3: 5.35003
Sterimol/B4: 5.38893	Sterimol/L: 20.3937

Surface and Volume Properties
Accessible surface: 673.317	Positive charged surface: 418.394	Negative charged surface: 254.923	Volume: 359.625
Hydrophobic surface: 485.347	Hydrophilic surface: 187.97

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.