MMsINC Database Search


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

MMsINC code: MMs00362963

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)-c1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H16N2/c1-2-6-16(7-3-1)15-22-12-10-17(11-13-22)19-14-21-20-9-5-4-8-18(19)20/h1-14H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0897 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -4.48054	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0715229	Sterimol/B1: 2.7548	Sterimol/B2: 3.76184	Sterimol/B3: 4.86243
Sterimol/B4: 5.14009	Sterimol/L: 16.645

Surface and Volume Properties
Accessible surface: 545.233	Positive charged surface: 326.101	Negative charged surface: 214.609	Volume: 296.5
Hydrophobic surface: 465.265	Hydrophilic surface: 79.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.