MMsINC Database Search


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

MMsINC code: MMs00334385

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(CC)c1ccc2c(cccc2)c1C[NH2+]Cc1ccncc1

InChI:

InChI=1/C19H20N2O/c1-2-22-19-8-7-16-5-3-4-6-17(16)18(19)14-21-13-15-9-11-20-12-10-15/h3-12,21H,2,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.288 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.86622	SlogP: 3.4299	Reactive groups: 0

Topological Properties
Globularity: 0.0707873	Sterimol/B1: 2.5272	Sterimol/B2: 2.95459	Sterimol/B3: 4.35907
Sterimol/B4: 7.79584	Sterimol/L: 15.643

Surface and Volume Properties
Accessible surface: 547.498	Positive charged surface: 376.936	Negative charged surface: 160.018	Volume: 310.375
Hydrophobic surface: 489.272	Hydrophilic surface: 58.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00334384
ASINEX-ZINC04413610