MMsINC Database Search


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MMsINC code: MMs00115294

Type: Neutral
Formula: C₁₉H₁₇N₂+

SMILES:

[nH+]1c2c(n(Cc3cc4c(cc3)cccc4)c1C)cccc2

InChI:

InChI=1/C19H16N2/c1-14-20-18-8-4-5-9-19(18)21(14)13-15-10-11-16-6-2-3-7-17(16)12-15/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4312 kcal/mol

Physical Properties
Molecular Weight: 273.359 g/mol	logS: -5.31227	SlogP: 4.23172	Reactive groups: 0

Topological Properties
Globularity: 0.144233	Sterimol/B1: 2.18154	Sterimol/B2: 2.47975	Sterimol/B3: 5.07876
Sterimol/B4: 7.60975	Sterimol/L: 14.4402

Surface and Volume Properties
Accessible surface: 514.404	Positive charged surface: 306.165	Negative charged surface: 198.408	Volume: 286.25
Hydrophobic surface: 464.109	Hydrophilic surface: 50.295

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

MMs00115295
ASINEX-ZINC00307610