MMsINC Database Search


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MMsINC code: MMs02304381

Type: Neutral
Formula: C₁₆H₁₄NO₂+

SMILES:

o1c2c([n+](CC(=O)c3ccccc3)c1C)cccc2

InChI:

InChI=1/C16H14NO2/c1-12-17(14-9-5-6-10-16(14)19-12)11-15(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2109 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.97605	SlogP: 3.17802	Reactive groups: 0

Topological Properties
Globularity: 0.0961136	Sterimol/B1: 2.13942	Sterimol/B2: 3.63263	Sterimol/B3: 3.83681
Sterimol/B4: 8.0008	Sterimol/L: 14.6336

Surface and Volume Properties
Accessible surface: 483.931	Positive charged surface: 269.162	Negative charged surface: 214.769	Volume: 250.5
Hydrophobic surface: 434.774	Hydrophilic surface: 49.157

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.