MMsINC Database Search


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MMsINC code: MMs02773230

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[n+]1(c2c(n(c1)Cc1ccccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C21H19N2/c1-3-9-18(10-4-1)15-22-17-23(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)22/h1-14,17H,15-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.614 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -5.10401	SlogP: 4.5582	Reactive groups: 0

Topological Properties
Globularity: 0.086192	Sterimol/B1: 2.9868	Sterimol/B2: 3.48188	Sterimol/B3: 4.6524
Sterimol/B4: 6.76516	Sterimol/L: 15.8846

Surface and Volume Properties
Accessible surface: 558.033	Positive charged surface: 332.822	Negative charged surface: 225.211	Volume: 315.375
Hydrophobic surface: 521.199	Hydrophilic surface: 36.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.