MMsINC Database Search


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

MMsINC code: MMs00769379

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O\N=C\c1cc[n+](cc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-20-15-16-11-13-21(14-12-16)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,19H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.084 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -3.35349	SlogP: 3.5154	Reactive groups: 0

Topological Properties
Globularity: 0.194418	Sterimol/B1: 2.43925	Sterimol/B2: 3.95945	Sterimol/B3: 4.59394
Sterimol/B4: 9.19518	Sterimol/L: 13.9956

Surface and Volume Properties
Accessible surface: 539.904	Positive charged surface: 324.943	Negative charged surface: 214.961	Volume: 293.25
Hydrophobic surface: 430.659	Hydrophilic surface: 109.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.