MMsINC Database Search


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

MMsINC code: MMs00049219

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1cc(ccc1)-c1cc(ccc1)C

InChI:

InChI=1/C13H13N/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6759 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -4.00606	SlogP: 3.24422	Reactive groups: 0

Topological Properties
Globularity: 0.00632593	Sterimol/B1: 2.10489	Sterimol/B2: 2.51237	Sterimol/B3: 3.38333
Sterimol/B4: 5.80262	Sterimol/L: 12.88

Surface and Volume Properties
Accessible surface: 406.175	Positive charged surface: 223.995	Negative charged surface: 171.835	Volume: 197.25
Hydrophobic surface: 343.94	Hydrophilic surface: 62.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.