MMsINC Database Search


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

MMsINC code: MMs01741071

Type: Neutral
Formula: C₂₂H₁₉N₂O+

SMILES:

O1CC1Cn1c2[n+](cccc2)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H19N2O/c1-3-9-17(10-4-1)21-22(18-11-5-2-6-12-18)24(15-19-16-25-19)20-13-7-8-14-23(20)21/h1-14,19H,15-16H2/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.905 kcal/mol

Physical Properties
Molecular Weight: 327.407 g/mol	logS: -6.55875	SlogP: 4.226	Reactive groups: 1

Topological Properties
Globularity: 0.0899095	Sterimol/B1: 2.56039	Sterimol/B2: 2.74823	Sterimol/B3: 3.88677
Sterimol/B4: 11.1475	Sterimol/L: 14.2182

Surface and Volume Properties
Accessible surface: 565.942	Positive charged surface: 330.328	Negative charged surface: 235.614	Volume: 332.625
Hydrophobic surface: 513.08	Hydrophilic surface: 52.862

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

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.