MMsINC Database Search


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MMsINC code: MMs02746072

Type: Neutral
Formula: C₁₂H₁₂N+

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1531 kcal/mol

Physical Properties
Molecular Weight: 170.235 g/mol	logS: -2.42274	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.00676366	Sterimol/B1: 2.10242	Sterimol/B2: 2.51334	Sterimol/B3: 3.63195
Sterimol/B4: 3.63231	Sterimol/L: 12.9881

Surface and Volume Properties
Accessible surface: 388.392	Positive charged surface: 255.049	Negative charged surface: 122.722	Volume: 186.875
Hydrophobic surface: 328.995	Hydrophilic surface: 59.397

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.