MMsINC Database Search


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

MMsINC code: MMs02125228

Type: Neutral
Formula: C₂₀H₁₈N+

SMILES:

[n+]1(ccccc1\C=C\c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C20H18N/c1-21-16-6-5-9-20(21)15-12-17-10-13-19(14-11-17)18-7-3-2-4-8-18/h2-16H,1H3/q+1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

Physical Properties
Molecular Weight: 272.371 g/mol	logS: -4.82294	SlogP: 4.7077	Reactive groups: 0

Topological Properties
Globularity: 0.00306833	Sterimol/B1: 2.07722	Sterimol/B2: 2.08291	Sterimol/B3: 2.51663
Sterimol/B4: 6.50361	Sterimol/L: 18.4781

Surface and Volume Properties
Accessible surface: 533.915	Positive charged surface: 305.632	Negative charged surface: 218.102	Volume: 293.375
Hydrophobic surface: 490.821	Hydrophilic surface: 43.094

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.