MMsINC Database Search


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

MMsINC code: MMs03034492

Type: Neutral
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CCC[N+](CC)(CC)CC

InChI:

InChI=1/C15H25N2O2/c1-4-17(5-2,6-3)13-7-8-14-9-11-15(12-10-14)16(18)19/h9-12H,4-8,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.864 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.16105	SlogP: 3.40387	Reactive groups: 0

Topological Properties
Globularity: 0.0824068	Sterimol/B1: 2.37536	Sterimol/B2: 3.13772	Sterimol/B3: 3.58008
Sterimol/B4: 7.27221	Sterimol/L: 15.9457

Surface and Volume Properties
Accessible surface: 505.688	Positive charged surface: 300.598	Negative charged surface: 205.09	Volume: 277.5
Hydrophobic surface: 345.951	Hydrophilic surface: 159.737

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.