MMsINC Database Search


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MMsINC code: MMs00802816

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[nH+]1cn(cc1-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H14N2/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15/h1-10,12-13H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9128 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -4.0218	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0732198	Sterimol/B1: 2.18213	Sterimol/B2: 3.32259	Sterimol/B3: 4.20202
Sterimol/B4: 4.90679	Sterimol/L: 15.6663

Surface and Volume Properties
Accessible surface: 487.664	Positive charged surface: 320.311	Negative charged surface: 167.352	Volume: 253
Hydrophobic surface: 421.955	Hydrophilic surface: 65.709

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

MMs00802817
CHEMBRIDGE-ZINC04846067