MMsINC Database Search


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

MMsINC code: MMs01293278

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

o1c2c(nc1-c1cc3c([n+](ccc3C)CC)cc1)cccc2

InChI:

InChI=1/C19H17N2O/c1-3-21-11-10-13(2)15-12-14(8-9-17(15)21)19-20-16-6-4-5-7-18(16)22-19/h4-12H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7812 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -5.95984	SlogP: 4.53022	Reactive groups: 0

Topological Properties
Globularity: 0.0174286	Sterimol/B1: 2.11712	Sterimol/B2: 2.43493	Sterimol/B3: 3.49576
Sterimol/B4: 7.94038	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 533.446	Positive charged surface: 337.961	Negative charged surface: 190.664	Volume: 290.875
Hydrophobic surface: 445.171	Hydrophilic surface: 88.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.