MMsINC Database Search


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MMsINC code: MMs00018094

Type: Neutral
Formula: C₁₀H₁₂NO+

SMILES:

o1c2c([n+](CC)c1C)cccc2

InChI:

InChI=1/C10H12NO/c1-3-11-8(2)12-10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7405 kcal/mol

Physical Properties
Molecular Weight: 162.212 g/mol	logS: -2.20401	SlogP: 2.31502	Reactive groups: 0

Topological Properties
Globularity: 0.0740818	Sterimol/B1: 2.09953	Sterimol/B2: 2.28487	Sterimol/B3: 3.41278
Sterimol/B4: 5.85412	Sterimol/L: 10.5225

Surface and Volume Properties
Accessible surface: 359.048	Positive charged surface: 233.187	Negative charged surface: 125.861	Volume: 170.5
Hydrophobic surface: 302.336	Hydrophilic surface: 56.712

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.