MMsINC Database Search


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MMsINC code: MMs00125420

Type: Neutral
Formula: C₁₂H₁₂NO+

SMILES:

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

InChI:

InChI=1/C12H12NO/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5514 kcal/mol

Physical Properties
Molecular Weight: 186.234 g/mol	logS: -1.77907	SlogP: 2.6626	Reactive groups: 0

Topological Properties
Globularity: 0.103799	Sterimol/B1: 2.59867	Sterimol/B2: 3.61671	Sterimol/B3: 3.63932
Sterimol/B4: 5.25003	Sterimol/L: 12.9265

Surface and Volume Properties
Accessible surface: 405.134	Positive charged surface: 288.773	Negative charged surface: 116.36	Volume: 194.875
Hydrophobic surface: 346.646	Hydrophilic surface: 58.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.