MMsINC Database Search


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

MMsINC code: MMs02275505

Type: Neutral
Formula: C₁₃H₁₆NO+

SMILES:

O(CC)c1c2[n+](cccc2ccc1)CC

InChI:

InChI=1/C13H16NO/c1-3-14-10-6-8-11-7-5-9-12(13(11)14)15-4-2/h5-10H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1274 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -2.54784	SlogP: 2.8123	Reactive groups: 0

Topological Properties
Globularity: 0.06738	Sterimol/B1: 2.13123	Sterimol/B2: 2.29875	Sterimol/B3: 3.70494
Sterimol/B4: 7.55972	Sterimol/L: 12.0676

Surface and Volume Properties
Accessible surface: 413.866	Positive charged surface: 281.893	Negative charged surface: 126.404	Volume: 214.125
Hydrophobic surface: 343.702	Hydrophilic surface: 70.164

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.