MMsINC Database Search


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MMsINC code: MMs03029284

Type: Neutral
Formula: C₁₂H₁₆N+

SMILES:

[N+]1(Cc2c(C1)cccc2)(CC=C)C

InChI:

InChI=1/C12H16N/c1-3-8-13(2)9-11-6-4-5-7-12(11)10-13/h3-7H,1,8-10H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1973 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -1.74458	SlogP: 2.8656	Reactive groups: 0

Topological Properties
Globularity: 0.140717	Sterimol/B1: 2.00896	Sterimol/B2: 2.88642	Sterimol/B3: 4.69424
Sterimol/B4: 5.05229	Sterimol/L: 12.3575

Surface and Volume Properties
Accessible surface: 392.916	Positive charged surface: 273.116	Negative charged surface: 119.8	Volume: 196
Hydrophobic surface: 321.244	Hydrophilic surface: 71.672

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.