MMsINC Database Search


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MMsINC code: MMs00330112

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[n+]1(ccccc1\C=C\c1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0768 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -2.68646	SlogP: 3.522	Reactive groups: 0

Topological Properties
Globularity: 0.00506074	Sterimol/B1: 2.09064	Sterimol/B2: 2.23949	Sterimol/B3: 2.47654
Sterimol/B4: 6.74681	Sterimol/L: 15.2101

Surface and Volume Properties
Accessible surface: 476.982	Positive charged surface: 284.576	Negative charged surface: 186.557	Volume: 248.375
Hydrophobic surface: 384.788	Hydrophilic surface: 92.194

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.