MMsINC Database Search


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

MMsINC code: MMs00431643

Type: Neutral
Formula: C₂₀H₁₈NO+

SMILES:

O(c1cc(ccc1)\C=C\c1[n+](cccc1)C)c1ccccc1

InChI:

InChI=1/C20H18NO/c1-21-15-6-5-9-18(21)14-13-17-8-7-12-20(16-17)22-19-10-3-2-4-11-19/h2-16H,1H3/q+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.297 kcal/mol

Physical Properties
Molecular Weight: 288.37 g/mol	logS: -4.17927	SlogP: 4.833	Reactive groups: 0

Topological Properties
Globularity: 0.0543625	Sterimol/B1: 3.17864	Sterimol/B2: 4.2021	Sterimol/B3: 4.28619
Sterimol/B4: 6.33627	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 563.182	Positive charged surface: 341.49	Negative charged surface: 221.692	Volume: 302
Hydrophobic surface: 518.23	Hydrophilic surface: 44.952

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.