MMsINC Database Search


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MMsINC code: MMs02483473

Type: Neutral
Formula: C₂₀H₃₃N₃O₆

SMILES:

O(C)c1c(cccc1OC)CCN(CCOC(=O)NCC)CCOC(=O)NCC

InChI:

InChI=1/C20H33N3O6/c1-5-21-19(24)28-14-12-23(13-15-29-20(25)22-6-2)11-10-16-8-7-9-17(26-3)18(16)27-4/h7-9H,5-6,10-15H2,1-4H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0239 kcal/mol

Physical Properties
Molecular Weight: 411.499 g/mol	logS: -2.57176	SlogP: 2.04047	Reactive groups: 0

Topological Properties
Globularity: 0.0496901	Sterimol/B1: 2.98232	Sterimol/B2: 3.24199	Sterimol/B3: 3.98582
Sterimol/B4: 10.5729	Sterimol/L: 18.9531

Surface and Volume Properties
Accessible surface: 740.301	Positive charged surface: 590.604	Negative charged surface: 149.697	Volume: 405.75
Hydrophobic surface: 583.384	Hydrophilic surface: 156.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules

MMs02483474
NCID-ZINC05650411