MMsINC Database Search


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

MMsINC code: MMs02386445

Type: Neutral
Formula: C₁₆H₁₄NO+

SMILES:

o1c2c([n+](C)c1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C16H14NO/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13/h2-12H,1H3/q+1/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6515 kcal/mol

Physical Properties
Molecular Weight: 236.294 g/mol	logS: -3.96361	SlogP: 3.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0700191	Sterimol/B1: 2.37966	Sterimol/B2: 3.14823	Sterimol/B3: 3.25787
Sterimol/B4: 7.75685	Sterimol/L: 12.4429

Surface and Volume Properties
Accessible surface: 457.526	Positive charged surface: 290.661	Negative charged surface: 166.865	Volume: 240.125
Hydrophobic surface: 421.036	Hydrophilic surface: 36.49

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