MMsINC Database Search


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

MMsINC code: MMs00700912

Type: Neutral
Formula: C₁₂H₂₂N₂O₂

SMILES:

O=C(NC1CCCCC1)C(=O)NC(CC)C

InChI:

InChI=1/C12H22N2O2/c1-3-9(2)13-11(15)12(16)14-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6173 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -2.26301	SlogP: 1.35	Reactive groups: 0

Topological Properties
Globularity: 0.0671008	Sterimol/B1: 1.969	Sterimol/B2: 2.99274	Sterimol/B3: 3.95009
Sterimol/B4: 5.63206	Sterimol/L: 15.0673

Surface and Volume Properties
Accessible surface: 483.129	Positive charged surface: 357.393	Negative charged surface: 125.737	Volume: 240
Hydrophobic surface: 359.727	Hydrophilic surface: 123.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.