MMsINC Database Search


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MMsINC code: MMs02215022

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OC(C)(C)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C12H16N2O/c1-7-5-9-10(6-8(7)2)14-11(13-9)12(3,4)15/h5-6,15H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.462 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -3.00968	SlogP: 2.71864	Reactive groups: 0

Topological Properties
Globularity: 0.0626802	Sterimol/B1: 2.6531	Sterimol/B2: 3.622	Sterimol/B3: 3.62655
Sterimol/B4: 5.30566	Sterimol/L: 12.6689

Surface and Volume Properties
Accessible surface: 432.575	Positive charged surface: 282.767	Negative charged surface: 149.808	Volume: 212.875
Hydrophobic surface: 325.076	Hydrophilic surface: 107.499

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.