MMsINC Database Search


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MMsINC code: MMs02251690

Type: Neutral
Formula: C₁₈H₁₆N+

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H16N/c1-3-7-16(8-4-1)15-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7384 kcal/mol

Physical Properties
Molecular Weight: 246.333 g/mol	logS: -4.19064	SlogP: 3.9558	Reactive groups: 0

Topological Properties
Globularity: 0.0914714	Sterimol/B1: 2.35242	Sterimol/B2: 3.62846	Sterimol/B3: 3.63667
Sterimol/B4: 5.50743	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 499.554	Positive charged surface: 281.494	Negative charged surface: 206.989	Volume: 266.5
Hydrophobic surface: 466.55	Hydrophilic surface: 33.004

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.