MMsINC Database Search


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MMsINC code: MMs00122955

Type: Neutral
Formula: C₁₉H₁₆NO+

SMILES:

O=C([n+]1ccc(cc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16NO/c21-19(18-9-5-2-6-10-18)20-13-11-17(12-14-20)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)=103.72 kcal/mol

Physical Properties
Molecular Weight: 274.343 g/mol	logS: -4.26795	SlogP: 3.25337	Reactive groups: 0

Topological Properties
Globularity: 0.0753269	Sterimol/B1: 2.25584	Sterimol/B2: 3.62039	Sterimol/B3: 4.51829
Sterimol/B4: 5.37104	Sterimol/L: 16.0578

Surface and Volume Properties
Accessible surface: 513.499	Positive charged surface: 305.959	Negative charged surface: 207.54	Volume: 281.125
Hydrophobic surface: 454.168	Hydrophilic surface: 59.331

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.