MMsINC Database Search


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MMsINC code: MMs02852490

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CC(N)CO)cc1

InChI:

InChI=1/C12H16N2O2/c1-16-10-2-3-12-11(5-10)8(6-14-12)4-9(13)7-15/h2-3,5-6,9,14-15H,4,7,13H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3009 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.24901	SlogP: 1.03857	Reactive groups: 0

Topological Properties
Globularity: 0.0563998	Sterimol/B1: 2.50677	Sterimol/B2: 3.02048	Sterimol/B3: 3.07856
Sterimol/B4: 7.09387	Sterimol/L: 13.225

Surface and Volume Properties
Accessible surface: 449.459	Positive charged surface: 335.269	Negative charged surface: 110.072	Volume: 218
Hydrophobic surface: 301.567	Hydrophilic surface: 147.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02852491
PUBCHEM-ZINC02016418