MMsINC Database Search


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MMsINC code: MMs03521215

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.971 kcal/mol

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

Topological Properties
Globularity: 0.0983569	Sterimol/B1: 2.37797	Sterimol/B2: 3.24281	Sterimol/B3: 5.1028
Sterimol/B4: 6.51387	Sterimol/L: 15.4869

Surface and Volume Properties
Accessible surface: 527.646	Positive charged surface: 396.113	Negative charged surface: 131.534	Volume: 309.125
Hydrophobic surface: 405.76	Hydrophilic surface: 121.886

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.