MMsINC Database Search


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MMsINC code: MMs02304366

Type: Neutral
Formula: C₁₄H₁₄N+

SMILES:

[n+]1(cc(ccc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C14H14N/c1-13-6-5-10-15(12-13)11-9-14-7-3-2-4-8-14/h2-12H,1H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.449 kcal/mol

Physical Properties
Molecular Weight: 196.273 g/mol	logS: -2.1973	SlogP: 2.91042	Reactive groups: 0

Topological Properties
Globularity: 0.00489277	Sterimol/B1: 2.32451	Sterimol/B2: 2.52468	Sterimol/B3: 2.67612
Sterimol/B4: 5.86448	Sterimol/L: 14.6118

Surface and Volume Properties
Accessible surface: 439.329	Positive charged surface: 273.802	Negative charged surface: 165.527	Volume: 215
Hydrophobic surface: 394.171	Hydrophilic surface: 45.158

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.