MMsINC Database Search


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

MMsINC code: MMs03412811

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(\C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1OC

InChI:

InChI=1/C20H20Cl2N2O3/c1-26-20-14(12-15(21)13-18(20)22)2-7-19(25)23-16-3-5-17(6-4-16)24-8-10-27-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,23,25)/b7-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.887 kcal/mol

Physical Properties
Molecular Weight: 407.297 g/mol	logS: -5.59854	SlogP: 4.4905	Reactive groups: 0

Topological Properties
Globularity: 0.0591952	Sterimol/B1: 2.48174	Sterimol/B2: 5.04128	Sterimol/B3: 5.24119
Sterimol/B4: 6.96634	Sterimol/L: 17.8779

Surface and Volume Properties
Accessible surface: 650.049	Positive charged surface: 393.518	Negative charged surface: 256.53	Volume: 364.5
Hydrophobic surface: 592.267	Hydrophilic surface: 57.782

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