MMsINC Database Search


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MMsINC code: MMs02249334

Type: Neutral
Formula: C₁₆H₁₆N+

SMILES:

[n+]1(ccccc1\C=C\C=C\c1ccccc1)C

InChI:

InChI=1/C16H16N/c1-17-14-8-7-13-16(17)12-6-5-11-15-9-3-2-4-10-15/h2-14H,1H3/q+1/b11-5+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0582 kcal/mol

Physical Properties
Molecular Weight: 222.311 g/mol	logS: -3.52928	SlogP: 3.5969	Reactive groups: 0

Topological Properties
Globularity: 0.00398613	Sterimol/B1: 1.969	Sterimol/B2: 2.08144	Sterimol/B3: 2.48338
Sterimol/B4: 6.65759	Sterimol/L: 16.3625

Surface and Volume Properties
Accessible surface: 481.093	Positive charged surface: 292.573	Negative charged surface: 188.52	Volume: 245.875
Hydrophobic surface: 438.004	Hydrophilic surface: 43.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.