MMsINC Database Search


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MMsINC code: MMs03944311

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cc(N)ccc1-c1ccc(cc1)C

InChI:

InChI=1/C12H12N2/c1-9-2-4-10(5-3-9)12-7-6-11(13)8-14-12/h2-8H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9636 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.71672	SlogP: 2.63922	Reactive groups: 0

Topological Properties
Globularity: 0.00523697	Sterimol/B1: 2.10209	Sterimol/B2: 2.51208	Sterimol/B3: 3.61058
Sterimol/B4: 3.67994	Sterimol/L: 13.793

Surface and Volume Properties
Accessible surface: 406.746	Positive charged surface: 254.634	Negative charged surface: 146.801	Volume: 193.875
Hydrophobic surface: 331.502	Hydrophilic surface: 75.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.