MMsINC Database Search


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MMsINC code: MMs02287271

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(c1ccccc1N(CCO)CCO)c1ccccc1

InChI:

InChI=1/C16H19NO3/c18-12-10-17(11-13-19)15-8-4-5-9-16(15)20-14-6-2-1-3-7-14/h1-9,18-19H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.628 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.68992	SlogP: 2.2699	Reactive groups: 0

Topological Properties
Globularity: 0.251225	Sterimol/B1: 3.58378	Sterimol/B2: 3.6198	Sterimol/B3: 4.94666
Sterimol/B4: 6.6813	Sterimol/L: 13.151

Surface and Volume Properties
Accessible surface: 508.582	Positive charged surface: 350.673	Negative charged surface: 157.909	Volume: 274.875
Hydrophobic surface: 417.532	Hydrophilic surface: 91.05

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