MMsINC Database Search


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MMsINC code: MMs03334933

Type: Neutral
Formula: C₁₇H₂₈N₂O₄

SMILES:

O(CCC)c1ccccc1C(=O)NCCCN(CCO)CCO

InChI:

InChI=1/C17H28N2O4/c1-2-14-23-16-7-4-3-6-15(16)17(22)18-8-5-9-19(10-12-20)11-13-21/h3-4,6-7,20-21H,2,5,8-14H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7978 kcal/mol

Physical Properties
Molecular Weight: 324.421 g/mol	logS: -1.80495	SlogP: 0.8819	Reactive groups: 0

Topological Properties
Globularity: 0.0402227	Sterimol/B1: 2.53987	Sterimol/B2: 3.21984	Sterimol/B3: 4.36082
Sterimol/B4: 8.42159	Sterimol/L: 17.8181

Surface and Volume Properties
Accessible surface: 649.09	Positive charged surface: 509.57	Negative charged surface: 139.521	Volume: 332.625
Hydrophobic surface: 497.178	Hydrophilic surface: 151.912

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs03334934
PUBCHEM-ZINC05648358