MMsINC Database Search


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MMsINC code: MMs01553957

Type: Neutral
Formula: C₂₄H₃₀N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)N(Cc1ccccc1)C(C)(C)C)=O

InChI:

InChI=1/C24H30N2O5/c1-5-30-20-14-10-9-13-19(20)23(29)25-15-22(28)31-17-21(27)26(24(2,3)4)16-18-11-7-6-8-12-18/h6-14H,5,15-17H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.774 kcal/mol

Physical Properties
Molecular Weight: 426.513 g/mol	logS: -5.13288	SlogP: 3.452	Reactive groups: 1

Topological Properties
Globularity: 0.0466046	Sterimol/B1: 2.95898	Sterimol/B2: 2.9953	Sterimol/B3: 5.45284
Sterimol/B4: 7.82394	Sterimol/L: 20.5257

Surface and Volume Properties
Accessible surface: 744.481	Positive charged surface: 471.201	Negative charged surface: 273.281	Volume: 418.375
Hydrophobic surface: 565.181	Hydrophilic surface: 179.3

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.