MMsINC Database Search


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MMsINC code: MMs02224728

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[nH+]1c(cc2c(cccc2)c1N)-c1ccccc1C

InChI:

InChI=1/C16H14N2/c1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16(17)18-15/h2-10H,1H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3116 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -4.88147	SlogP: 3.21152	Reactive groups: 0

Topological Properties
Globularity: 0.119718	Sterimol/B1: 2.21235	Sterimol/B2: 3.34744	Sterimol/B3: 5.27958
Sterimol/B4: 5.59404	Sterimol/L: 14.3801

Surface and Volume Properties
Accessible surface: 469.872	Positive charged surface: 276.11	Negative charged surface: 182.961	Volume: 247.625
Hydrophobic surface: 394.758	Hydrophilic surface: 75.114

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

MMs02224729
NCID-ZINC01562855