MMsINC Database Search


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MMsINC code: MMs02218087

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2c(ccc1C)cccc2C

InChI:

InChI=1/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9822 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.44728	SlogP: 2.85164	Reactive groups: 0

Topological Properties
Globularity: 0.0244719	Sterimol/B1: 1.969	Sterimol/B2: 2.10419	Sterimol/B3: 2.51228
Sterimol/B4: 6.91587	Sterimol/L: 10.717

Surface and Volume Properties
Accessible surface: 364.954	Positive charged surface: 220.052	Negative charged surface: 139.591	Volume: 171.25
Hydrophobic surface: 354.075	Hydrophilic surface: 10.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.