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MMsINC code: MMs03334602

Type: Neutral
Formula: C₂₀H₃₃N₃O₄

SMILES:

O(CCN(CCc1ccccc1)CCOC(=O)NCCC)C(=O)NCCC

InChI:

InChI=1/C20H33N3O4/c1-3-11-21-19(24)26-16-14-23(13-10-18-8-6-5-7-9-18)15-17-27-20(25)22-12-4-2/h5-9H,3-4,10-17H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.184 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -2.87454	SlogP: 2.80347	Reactive groups: 0

Topological Properties
Globularity: 0.221834	Sterimol/B1: 2.06331	Sterimol/B2: 3.91758	Sterimol/B3: 5.65812
Sterimol/B4: 11.2166	Sterimol/L: 16.939

Surface and Volume Properties
Accessible surface: 758.793	Positive charged surface: 558.911	Negative charged surface: 199.882	Volume: 394.25
Hydrophobic surface: 608.192	Hydrophilic surface: 150.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03334603
PUBCHEM-ZINC05647798