MMsINC Database Search


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MMsINC code: MMs02240382

Type: Neutral
Formula: C₁₉H₂₂NO₃+

SMILES:

O1c2c3C([N+](CCc3ccc2OC)(C)C)C1c1ccc(O)cc1

InChI:

InChI=1/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.176 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -2.96537	SlogP: 3.39907	Reactive groups: 0

Topological Properties
Globularity: 0.210861	Sterimol/B1: 3.1705	Sterimol/B2: 3.51559	Sterimol/B3: 4.50346
Sterimol/B4: 7.47187	Sterimol/L: 12.9637

Surface and Volume Properties
Accessible surface: 506.862	Positive charged surface: 377.178	Negative charged surface: 129.684	Volume: 296.125
Hydrophobic surface: 406.15	Hydrophilic surface: 100.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.