MMsINC Database Search


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MMsINC code: MMs02336450

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[n+]1(cc(ccc1)-c1[nH]c2c(c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H17N2/c1-2-7-16(8-3-1)14-22-12-6-10-18(15-22)20-13-17-9-4-5-11-19(17)21-20/h1-13,15,21H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8142 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -4.44934	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0620428	Sterimol/B1: 2.21772	Sterimol/B2: 2.98778	Sterimol/B3: 5.13763
Sterimol/B4: 7.59362	Sterimol/L: 16.3392

Surface and Volume Properties
Accessible surface: 550.112	Positive charged surface: 314.704	Negative charged surface: 229.056	Volume: 295.75
Hydrophobic surface: 498.712	Hydrophilic surface: 51.4

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

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Ions/Tautomers related molecules: no related molecules available.