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MMsINC code: MMs00753145

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CCCCN1CCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H25NO2/c1-2-18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-4-12-17/h7-10H,2-6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0348 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.66666	SlogP: 3.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0196995	Sterimol/B1: 2.71476	Sterimol/B2: 3.02822	Sterimol/B3: 3.26216
Sterimol/B4: 6.24094	Sterimol/L: 19.5334

Surface and Volume Properties
Accessible surface: 577.332	Positive charged surface: 445.481	Negative charged surface: 131.851	Volume: 287.5
Hydrophobic surface: 537.269	Hydrophilic surface: 40.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00753146
CHEMBRIDGE-ZINC03460649