MMsINC Database Search


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

MMsINC code: MMs01553128

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃

SMILES:

Clc1c(OC(C(=O)Nc2ccc(N3CCOCC3)cc2)C)cccc1Cl

InChI:

InChI=1/C19H20Cl2N2O3/c1-13(26-17-4-2-3-16(20)18(17)21)19(24)22-14-5-7-15(8-6-14)23-9-11-25-12-10-23/h2-8,13H,9-12H2,1H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.069 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -5.44637	SlogP: 4.236	Reactive groups: 0

Topological Properties
Globularity: 0.0296151	Sterimol/B1: 2.21337	Sterimol/B2: 3.56394	Sterimol/B3: 4.18375
Sterimol/B4: 7.04949	Sterimol/L: 19.4197

Surface and Volume Properties
Accessible surface: 647.249	Positive charged surface: 371.779	Negative charged surface: 275.47	Volume: 350.125
Hydrophobic surface: 564.021	Hydrophilic surface: 83.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.