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MMsINC code: MMs00817178

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CCN1CCCCCC1)c1cc(OCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5381 kcal/mol

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

Topological Properties
Globularity: 0.0557542	Sterimol/B1: 2.42796	Sterimol/B2: 3.10956	Sterimol/B3: 3.53877
Sterimol/B4: 6.42302	Sterimol/L: 16.5908

Surface and Volume Properties
Accessible surface: 537.569	Positive charged surface: 410.887	Negative charged surface: 126.682	Volume: 281.875
Hydrophobic surface: 505.606	Hydrophilic surface: 31.963

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

MMs00817179
CHEMBRIDGE-ZINC04978475