MMsINC Database Search


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MMsINC code: MMs00287457

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[n+]1(ccc(cc1)\C=C\c1ccccc1C)C

InChI:

InChI=1/C15H16N/c1-13-5-3-4-6-15(13)8-7-14-9-11-16(2)12-10-14/h3-12H,1-2H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6182 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -3.34446	SlogP: 3.34912	Reactive groups: 0

Topological Properties
Globularity: 0.00723864	Sterimol/B1: 2.09371	Sterimol/B2: 2.51241	Sterimol/B3: 2.51758
Sterimol/B4: 6.6063	Sterimol/L: 15.1625

Surface and Volume Properties
Accessible surface: 461.672	Positive charged surface: 310.334	Negative charged surface: 151.338	Volume: 237.125
Hydrophobic surface: 403.371	Hydrophilic surface: 58.301

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.