MMsINC Database Search


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MMsINC code: MMs01110594

Type: Neutral
Formula: C₁₉H₁₆NO+

SMILES:

O=C(c1ccccc1)c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C19H16NO/c21-19(17-9-5-2-6-10-17)18-11-13-20(14-12-18)15-16-7-3-1-4-8-16/h1-14H,15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9128 kcal/mol

Physical Properties
Molecular Weight: 274.343 g/mol	logS: -3.83707	SlogP: 3.5198	Reactive groups: 0

Topological Properties
Globularity: 0.103403	Sterimol/B1: 2.29858	Sterimol/B2: 3.44482	Sterimol/B3: 5.38842
Sterimol/B4: 5.73123	Sterimol/L: 15.2722

Surface and Volume Properties
Accessible surface: 519.595	Positive charged surface: 307.39	Negative charged surface: 212.205	Volume: 283.625
Hydrophobic surface: 452.128	Hydrophilic surface: 67.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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.