MMsINC Database Search


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

MMsINC code: MMs00843065

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(C2CCCC2)C(=O)CC1

InChI:

InChI=1/C18H23ClN2O2/c19-14-7-5-13(6-8-14)11-12-20-18(23)16-9-10-17(22)21(16)15-3-1-2-4-15/h5-8,15-16H,1-4,9-12H2,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1703 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.5818	SlogP: 2.93227	Reactive groups: 0

Topological Properties
Globularity: 0.0673569	Sterimol/B1: 2.84747	Sterimol/B2: 4.22093	Sterimol/B3: 4.26825
Sterimol/B4: 5.07213	Sterimol/L: 18.5272

Surface and Volume Properties
Accessible surface: 598.618	Positive charged surface: 374.786	Negative charged surface: 223.832	Volume: 322.5
Hydrophobic surface: 548.192	Hydrophilic surface: 50.426

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.