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MMsINC code: MMs00820412

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O1CCN(CC1)Cc1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C17H19NO2/c1-2-6-16(7-3-1)20-17-8-4-5-15(13-17)14-18-9-11-19-12-10-18/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1414 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.33052	SlogP: 3.5775	Reactive groups: 0

Topological Properties
Globularity: 0.105976	Sterimol/B1: 2.59271	Sterimol/B2: 3.47822	Sterimol/B3: 4.83305
Sterimol/B4: 5.7562	Sterimol/L: 15.6371

Surface and Volume Properties
Accessible surface: 520.861	Positive charged surface: 366.765	Negative charged surface: 154.096	Volume: 275.625
Hydrophobic surface: 501.337	Hydrophilic surface: 19.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00820413
CHEMBRIDGE-ZINC04987543