MMsINC Database Search


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MMsINC code: MMs03521214

Type: Neutral
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1ccc2c(c1O)C([N+](CC2)(C)C)Cc1ccc(O)cc1

InChI:

InChI=1/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.098 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -2.46567	SlogP: 3.11814	Reactive groups: 0

Topological Properties
Globularity: 0.0989935	Sterimol/B1: 3.22052	Sterimol/B2: 3.41585	Sterimol/B3: 4.16989
Sterimol/B4: 6.28128	Sterimol/L: 15.4855

Surface and Volume Properties
Accessible surface: 529.291	Positive charged surface: 398.796	Negative charged surface: 130.496	Volume: 308.875
Hydrophobic surface: 408.728	Hydrophilic surface: 120.563

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

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.