MMsINC Database Search


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

MMsINC code: MMs00644864

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-23-17-9-4-13(12-16(17)19)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.568 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.61933	SlogP: 4.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0179064	Sterimol/B1: 3.00886	Sterimol/B2: 3.29837	Sterimol/B3: 3.41818
Sterimol/B4: 5.37166	Sterimol/L: 19.4996

Surface and Volume Properties
Accessible surface: 585.566	Positive charged surface: 367.544	Negative charged surface: 218.021	Volume: 311
Hydrophobic surface: 527.905	Hydrophilic surface: 57.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.