MMsINC Database Search


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

MMsINC code: MMs02901877

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NC(C)(C)C)c1cc(N)ccc1

InChI:

InChI=1/C11H16N2O/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9471 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.23352	SlogP: 1.7971	Reactive groups: 0

Topological Properties
Globularity: 0.0698221	Sterimol/B1: 2.37526	Sterimol/B2: 2.72904	Sterimol/B3: 4.87397
Sterimol/B4: 5.26337	Sterimol/L: 12.906

Surface and Volume Properties
Accessible surface: 414.209	Positive charged surface: 266.725	Negative charged surface: 147.484	Volume: 205.125
Hydrophobic surface: 276.609	Hydrophilic surface: 137.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.