MMsINC Database Search


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

MMsINC code: MMs00743638

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(Cl)cc2)C

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-2-8-16(17(23)10-12)20(26)24-15-6-3-13(4-7-15)21-25-18-11-14(22)5-9-19(18)27-21/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0732 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.61304	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.00737948	Sterimol/B1: 2.36293	Sterimol/B2: 3.41546	Sterimol/B3: 4.0747
Sterimol/B4: 4.83857	Sterimol/L: 21.9255

Surface and Volume Properties
Accessible surface: 647.025	Positive charged surface: 300.847	Negative charged surface: 346.178	Volume: 345.25
Hydrophobic surface: 580.309	Hydrophilic surface: 66.716

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.