MMsINC Database Search


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MMsINC code: MMs02230459

Type: Neutral
Formula: C₁₂H₁₂N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CC=C

InChI:

InChI=1/C12H12N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-7,9-10H,1,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4381 kcal/mol

Physical Properties
Molecular Weight: 170.235 g/mol	logS: -2.37047	SlogP: 2.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0582165	Sterimol/B1: 2.41907	Sterimol/B2: 3.13702	Sterimol/B3: 3.59814
Sterimol/B4: 5.3368	Sterimol/L: 12.4088

Surface and Volume Properties
Accessible surface: 388.234	Positive charged surface: 240.472	Negative charged surface: 137.539	Volume: 185.375
Hydrophobic surface: 306.304	Hydrophilic surface: 81.93

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.