MMsINC Database Search


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MMsINC code: MMs02758644

Type: Neutral
Formula: C₁₄H₁₄N+

SMILES:

[n+]1(ccccc1)C(=C)c1ccccc1C

InChI:

InChI=1/C14H14N/c1-12-8-4-5-9-14(12)13(2)15-10-6-3-7-11-15/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5865 kcal/mol

Physical Properties
Molecular Weight: 196.273 g/mol	logS: -2.79996	SlogP: 2.61881	Reactive groups: 0

Topological Properties
Globularity: 0.171528	Sterimol/B1: 2.08551	Sterimol/B2: 2.46795	Sterimol/B3: 4.64494
Sterimol/B4: 6.64594	Sterimol/L: 12.0602

Surface and Volume Properties
Accessible surface: 415.644	Positive charged surface: 246.089	Negative charged surface: 169.555	Volume: 217.375
Hydrophobic surface: 372.469	Hydrophilic surface: 43.175

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.