MMsINC Database Search


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MMsINC code: MMs01637392

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C24H26N2O4/c1-4-20-16(2)23(19-7-5-6-8-21(19)26-20)24(28)30-15-22(27)25-14-13-17-9-11-18(29-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.941 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.0831	SlogP: 3.62986	Reactive groups: 0

Topological Properties
Globularity: 0.0598906	Sterimol/B1: 2.30463	Sterimol/B2: 2.42111	Sterimol/B3: 6.41372
Sterimol/B4: 9.06648	Sterimol/L: 21.2124

Surface and Volume Properties
Accessible surface: 745.021	Positive charged surface: 476.991	Negative charged surface: 261.83	Volume: 402.5
Hydrophobic surface: 614.079	Hydrophilic surface: 130.942

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.