MMsINC Database Search


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MMsINC code: MMs03014502

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc(n(c1C)-c1ccccc1)C)C

InChI:

InChI=1/C21H26N2O4/c1-14-10-19(17(4)23(14)18-8-6-5-7-9-18)21(25)26-13-20(24)22-11-15(2)27-16(3)12-22/h5-10,15-16H,11-13H2,1-4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.789 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.56696	SlogP: 2.88674	Reactive groups: 0

Topological Properties
Globularity: 0.0343286	Sterimol/B1: 2.13491	Sterimol/B2: 2.927	Sterimol/B3: 4.1199
Sterimol/B4: 6.89548	Sterimol/L: 20.5296

Surface and Volume Properties
Accessible surface: 662.762	Positive charged surface: 432.204	Negative charged surface: 230.558	Volume: 370.875
Hydrophobic surface: 536.574	Hydrophilic surface: 126.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.