MMsINC Database Search


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MMsINC code: MMs00044188

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1c2c(cc1C(C)(C)C)cc(N)cc2

InChI:

InChI=1/C12H16N2/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1332 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.31436	SlogP: 3.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0728544	Sterimol/B1: 2.37545	Sterimol/B2: 2.81882	Sterimol/B3: 4.87378
Sterimol/B4: 5.08063	Sterimol/L: 12.6323

Surface and Volume Properties
Accessible surface: 411.754	Positive charged surface: 270.418	Negative charged surface: 135.774	Volume: 203.625
Hydrophobic surface: 283.428	Hydrophilic surface: 128.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.