MMsINC Database Search


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

MMsINC code: MMs01046943

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cccc3)CC)ccc1

InChI:

InChI=1/C17H17ClN2O2/c1-2-14-11-20(15-8-3-4-9-16(15)22-14)17(21)19-13-7-5-6-12(18)10-13/h3-10,14H,2,11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6081 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.60855	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.0280414	Sterimol/B1: 2.39512	Sterimol/B2: 2.53603	Sterimol/B3: 3.68291
Sterimol/B4: 8.87517	Sterimol/L: 14.8655

Surface and Volume Properties
Accessible surface: 550.533	Positive charged surface: 305.946	Negative charged surface: 244.587	Volume: 294.5
Hydrophobic surface: 495.955	Hydrophilic surface: 54.578

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.