MMsINC Database Search


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MMsINC code: MMs02334619

Type: Neutral
Formula: C₉H₁₀NO+

SMILES:

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

InChI:

InChI=1/C9H10NO/c1-7-10(2)8-5-3-4-6-9(8)11-7/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8652 kcal/mol

Physical Properties
Molecular Weight: 148.185 g/mol	logS: -1.8768	SlogP: 1.92492	Reactive groups: 0

Topological Properties
Globularity: 0.0266826	Sterimol/B1: 2.51189	Sterimol/B2: 2.51263	Sterimol/B3: 2.95062
Sterimol/B4: 5.00473	Sterimol/L: 10.5097

Surface and Volume Properties
Accessible surface: 342.279	Positive charged surface: 230.161	Negative charged surface: 112.117	Volume: 154.75
Hydrophobic surface: 292.221	Hydrophilic surface: 50.058

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.