MMsINC Database Search


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

MMsINC code: MMs02249537

Type: Neutral
Formula: C₂₆H₂₀Cl₂N₂O₃+2

SMILES:

Clc1[n+](cccc1)CC(=O)c1ccc(Oc2ccc(cc2)C(=O)C[n+]2ccccc2Cl)cc
1

InChI:

InChI=1/C26H20Cl2N2O3/c27-25-5-1-3-15-29(25)17-23(31)19-7-11-21(12-8-19)33-22-13-9-20(10-14-22)24(32)18-30-16-4-2-6-26(30)28/h1-16H,17-18H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.639 kcal/mol

Physical Properties
Molecular Weight: 479.363 g/mol	logS: -6.68015	SlogP: 5.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0317025	Sterimol/B1: 2.87826	Sterimol/B2: 3.60729	Sterimol/B3: 4.67214
Sterimol/B4: 7.7672	Sterimol/L: 22.9083

Surface and Volume Properties
Accessible surface: 756.594	Positive charged surface: 386.79	Negative charged surface: 369.804	Volume: 431.75
Hydrophobic surface: 666.363	Hydrophilic surface: 90.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.