MMsINC Database Search


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

MMsINC code: MMs00630760

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCC(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C13H19NO/c1-9(2)8-14-13(15)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4868 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.2096	SlogP: 2.68924	Reactive groups: 0

Topological Properties
Globularity: 0.0411317	Sterimol/B1: 2.00529	Sterimol/B2: 2.59459	Sterimol/B3: 3.41516
Sterimol/B4: 7.71926	Sterimol/L: 13.4665

Surface and Volume Properties
Accessible surface: 462.247	Positive charged surface: 305.186	Negative charged surface: 157.061	Volume: 226.875
Hydrophobic surface: 390.987	Hydrophilic surface: 71.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.