MMsINC Database Search


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MMsINC code: MMs03325383

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1(cccc1C)-c1ccccc1

InChI:

InChI=1/C11H11N/c1-10-6-5-9-12(10)11-7-3-2-4-8-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1652 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -1.85936	SlogP: 2.78572	Reactive groups: 0

Topological Properties
Globularity: 0.0914725	Sterimol/B1: 2.14429	Sterimol/B2: 2.57117	Sterimol/B3: 3.45697
Sterimol/B4: 5.91418	Sterimol/L: 11.275

Surface and Volume Properties
Accessible surface: 363.45	Positive charged surface: 198.104	Negative charged surface: 165.346	Volume: 173.875
Hydrophobic surface: 342.056	Hydrophilic surface: 21.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.