MMsINC Database Search


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MMsINC code: MMs02361808

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C15H14N2O/c1-17-11-9-13(10-12-17)7-8-15(18)16-14-5-3-2-4-6-14/h2-12H,1H3/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0916 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -2.47217	SlogP: 2.5222	Reactive groups: 0

Topological Properties
Globularity: 0.00952271	Sterimol/B1: 2.56882	Sterimol/B2: 2.59765	Sterimol/B3: 3.31572
Sterimol/B4: 4.471	Sterimol/L: 17.4361

Surface and Volume Properties
Accessible surface: 500.208	Positive charged surface: 334.046	Negative charged surface: 166.162	Volume: 248.375
Hydrophobic surface: 394.601	Hydrophilic surface: 105.607

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