MMsINC Database Search


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MMsINC code: MMs01724882

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

Oc1cc([N+](CC)(C)C)ccc1

InChI:

InChI=1/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8906 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.14717	SlogP: 1.979	Reactive groups: 0

Topological Properties
Globularity: 0.139354	Sterimol/B1: 3.45512	Sterimol/B2: 3.68625	Sterimol/B3: 3.76221
Sterimol/B4: 4.05559	Sterimol/L: 10.9569

Surface and Volume Properties
Accessible surface: 371.916	Positive charged surface: 271.648	Negative charged surface: 100.268	Volume: 180.25
Hydrophobic surface: 262.057	Hydrophilic surface: 109.859

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.