MMsINC Database Search


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

MMsINC code: MMs03525667

Type: Neutral
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(C)c1cccc(CNc2[n+](c3c([nH]2)cccc3)CCCC)c1O

InChI:

InChI=1/C19H23N3O2/c1-3-4-12-22-16-10-6-5-9-15(16)21-19(22)20-13-14-8-7-11-17(24-2)18(14)23/h5-11H,3-4,12-13H2,1-2H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2636 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.57293	SlogP: 4.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0784852	Sterimol/B1: 2.45548	Sterimol/B2: 3.40667	Sterimol/B3: 4.41382
Sterimol/B4: 9.73029	Sterimol/L: 16.7521

Surface and Volume Properties
Accessible surface: 621.255	Positive charged surface: 445.59	Negative charged surface: 175.665	Volume: 332.5
Hydrophobic surface: 497.092	Hydrophilic surface: 124.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.