MMsINC Database Search


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

MMsINC code: MMs00110076

Type: Neutral
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)c1cc2[n+](CC)c(n(c2cc1)CC)C)CC

InChI:

InChI=1/C15H21N2O2/c1-5-16-11(4)17(6-2)14-10-12(8-9-13(14)16)15(18)19-7-3/h8-10H,5-7H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5507 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.92386	SlogP: 2.98652	Reactive groups: 0

Topological Properties
Globularity: 0.0389162	Sterimol/B1: 2.15536	Sterimol/B2: 2.41187	Sterimol/B3: 3.47897
Sterimol/B4: 8.88812	Sterimol/L: 15.2916

Surface and Volume Properties
Accessible surface: 523.378	Positive charged surface: 372.292	Negative charged surface: 151.086	Volume: 272.875
Hydrophobic surface: 382.913	Hydrophilic surface: 140.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.