MMsINC Database Search


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MMsINC code: MMs00547992

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C(OCC)c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C12H16N2O2/c1-3-15-12(16-4-2)11-13-9-7-5-6-8-10(9)14-11/h5-8,12H,3-4H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0507 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.43039	SlogP: 2.73	Reactive groups: 0

Topological Properties
Globularity: 0.0336122	Sterimol/B1: 2.31013	Sterimol/B2: 2.51678	Sterimol/B3: 3.43977
Sterimol/B4: 7.82527	Sterimol/L: 13.2266

Surface and Volume Properties
Accessible surface: 473.52	Positive charged surface: 318.371	Negative charged surface: 155.149	Volume: 221.75
Hydrophobic surface: 372.555	Hydrophilic surface: 100.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.