MMsINC Database Search


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

MMsINC code: MMs00367126

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H19ClN2O2/c17-12-5-7-14(8-6-12)19-10-11(9-15(19)20)16(21)18-13-3-1-2-4-13/h5-8,11,13H,1-4,9-10H2,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7487 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -3.131	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0939885	Sterimol/B1: 2.87744	Sterimol/B2: 3.49288	Sterimol/B3: 4.86895
Sterimol/B4: 4.87437	Sterimol/L: 16.9995

Surface and Volume Properties
Accessible surface: 545.518	Positive charged surface: 323.656	Negative charged surface: 221.862	Volume: 288
Hydrophobic surface: 484.19	Hydrophilic surface: 61.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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.