MMsINC Database Search


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MMsINC code: MMs02213603

Type: Neutral
Formula: C₁₂H₁₂NO+

SMILES:

Oc1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C12H11NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7126 kcal/mol

Physical Properties
Molecular Weight: 186.234 g/mol	logS: -1.40231	SlogP: 1.9944	Reactive groups: 0

Topological Properties
Globularity: 0.137758	Sterimol/B1: 2.10772	Sterimol/B2: 3.59179	Sterimol/B3: 4.26396
Sterimol/B4: 4.59375	Sterimol/L: 11.6102

Surface and Volume Properties
Accessible surface: 398.724	Positive charged surface: 254.32	Negative charged surface: 144.404	Volume: 193.875
Hydrophobic surface: 314.915	Hydrophilic surface: 83.809

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.