MMsINC Database Search


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

MMsINC code: MMs02867248

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)CCCC

InChI:

InChI=1/C13H19NO/c1-3-4-10-13(15)14-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0579 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.09779	SlogP: 3.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0682639	Sterimol/B1: 3.04263	Sterimol/B2: 3.76609	Sterimol/B3: 4.0166
Sterimol/B4: 4.29783	Sterimol/L: 15.6264

Surface and Volume Properties
Accessible surface: 471.824	Positive charged surface: 317.488	Negative charged surface: 154.337	Volume: 228.625
Hydrophobic surface: 392.886	Hydrophilic surface: 78.938

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