MMsINC Database Search


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

MMsINC code: MMs02232059

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1N(C(C)C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C12H14N2O/c1-8(2)14-9(3)13-11-7-5-4-6-10(11)12(14)15/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3051 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.74724	SlogP: 2.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0977613	Sterimol/B1: 2.45638	Sterimol/B2: 3.6186	Sterimol/B3: 3.62987
Sterimol/B4: 6.54856	Sterimol/L: 11.8534

Surface and Volume Properties
Accessible surface: 403.865	Positive charged surface: 249.188	Negative charged surface: 154.677	Volume: 205.25
Hydrophobic surface: 332.862	Hydrophilic surface: 71.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.