MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02223391

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1cc(c2c(cccc2)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7518 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.47848	SlogP: 2.85164	Reactive groups: 0

Topological Properties
Globularity: 0.0294524	Sterimol/B1: 2.51232	Sterimol/B2: 2.51614	Sterimol/B3: 3.74147
Sterimol/B4: 5.83871	Sterimol/L: 9.67607

Surface and Volume Properties
Accessible surface: 352.624	Positive charged surface: 216.583	Negative charged surface: 125.421	Volume: 170
Hydrophobic surface: 340.417	Hydrophilic surface: 12.207

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.