MMsINC Database Search


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MMsINC code: MMs03245535

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

N(=C(/N)\c1ccccc1)/C(C)(C)C

InChI:

InChI=1/C11H16N2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5705 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -2.7134	SlogP: 2.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0883148	Sterimol/B1: 2.25363	Sterimol/B2: 3.39341	Sterimol/B3: 4.35186
Sterimol/B4: 4.92096	Sterimol/L: 12.3514

Surface and Volume Properties
Accessible surface: 400.167	Positive charged surface: 255.755	Negative charged surface: 144.412	Volume: 195.625
Hydrophobic surface: 315.195	Hydrophilic surface: 84.972

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.