MMsINC Database Search


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MMsINC code: MMs02236779

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C19H18N2O/c1-11-16-10-21(3)8-7-14(16)12(2)19-18(11)15-9-13(22-4)5-6-17(15)20-19/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9168 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.69559	SlogP: 4.28344	Reactive groups: 0

Topological Properties
Globularity: 0.0107172	Sterimol/B1: 2.05465	Sterimol/B2: 2.51259	Sterimol/B3: 2.52237
Sterimol/B4: 7.77171	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 529.81	Positive charged surface: 372.896	Negative charged surface: 133.822	Volume: 296.25
Hydrophobic surface: 451.284	Hydrophilic surface: 78.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.