MMsINC Database Search


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

MMsINC code: MMs01787719

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OCCc1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C12H16N2O/c13-5-3-10-8-14-12-2-1-9(4-6-15)7-11(10)12/h1-2,7-8,14-15H,3-6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8244 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.23366	SlogP: 1.20384	Reactive groups: 0

Topological Properties
Globularity: 0.0707448	Sterimol/B1: 2.82099	Sterimol/B2: 2.99967	Sterimol/B3: 3.37566
Sterimol/B4: 6.22827	Sterimol/L: 12.103

Surface and Volume Properties
Accessible surface: 441.555	Positive charged surface: 318.704	Negative charged surface: 118.13	Volume: 212.25
Hydrophobic surface: 273.682	Hydrophilic surface: 167.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01787720
IBS-ZINC02111773