MMsINC Database Search


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MMsINC code: MMs00165638

Type: Neutral
Formula: C₁₈H₁₅N₂+

SMILES:

[nH+]1c2c([nH]c1Cc1ccccc1)cc1c(c2)cccc1

InChI:

InChI=1/C18H14N2/c1-2-6-13(7-3-1)10-18-19-16-11-14-8-4-5-9-15(14)12-17(16)20-18/h1-9,11-12H,10H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5524 kcal/mol

Physical Properties
Molecular Weight: 259.332 g/mol	logS: -5.29282	SlogP: 3.72597	Reactive groups: 0

Topological Properties
Globularity: 0.0496601	Sterimol/B1: 2.92192	Sterimol/B2: 3.64609	Sterimol/B3: 3.64943
Sterimol/B4: 5.82572	Sterimol/L: 15.8224

Surface and Volume Properties
Accessible surface: 509.776	Positive charged surface: 309.408	Negative charged surface: 189.818	Volume: 268.25
Hydrophobic surface: 450.018	Hydrophilic surface: 59.758

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

MMs00165639
ASINEX-ZINC00793074