MMsINC Database Search


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

MMsINC code: MMs00881874

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NCC(C)C

InChI:

InChI=1/C11H16N2O2/c1-7(2)6-12-11(14)9-5-10(15-13-9)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5918 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.67592	SlogP: 1.9378	Reactive groups: 0

Topological Properties
Globularity: 0.03557	Sterimol/B1: 2.58779	Sterimol/B2: 3.37542	Sterimol/B3: 3.57643
Sterimol/B4: 4.03003	Sterimol/L: 15.4003

Surface and Volume Properties
Accessible surface: 457.014	Positive charged surface: 293.527	Negative charged surface: 163.487	Volume: 213.875
Hydrophobic surface: 294.143	Hydrophilic surface: 162.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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.