MMsINC Database Search


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MMsINC code: MMs03712729

Type: Neutral
Formula: C₁₈H₁₉N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)C\C=C\c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-14(21)18-19-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-12,14,21H,13H2,1H3/p+1/b10-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8948 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -3.87797	SlogP: 3.584	Reactive groups: 0

Topological Properties
Globularity: 0.123977	Sterimol/B1: 2.53631	Sterimol/B2: 3.1051	Sterimol/B3: 4.25778
Sterimol/B4: 9.09393	Sterimol/L: 13.9716

Surface and Volume Properties
Accessible surface: 532.323	Positive charged surface: 313.751	Negative charged surface: 218.572	Volume: 289.25
Hydrophobic surface: 413.033	Hydrophilic surface: 119.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.