MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02852492

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0113 kcal/mol

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

Topological Properties
Globularity: 0.0549824	Sterimol/B1: 2.49856	Sterimol/B2: 3.06991	Sterimol/B3: 3.19561
Sterimol/B4: 6.91837	Sterimol/L: 12.7846

Surface and Volume Properties
Accessible surface: 449.011	Positive charged surface: 326.654	Negative charged surface: 117.775	Volume: 220.375
Hydrophobic surface: 298.685	Hydrophilic surface: 150.326

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02852493
PUBCHEM-ZINC02016419