MMsINC Database Search


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

MMsINC code: MMs01081803

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H18Cl2N2O3/c21-13-9-10-16(22)17(12-13)23-18(25)8-2-1-5-11-24-19(26)14-6-3-4-7-15(14)20(24)27/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4583 kcal/mol

Physical Properties
Molecular Weight: 405.281 g/mol	logS: -5.88697	SlogP: 4.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0370644	Sterimol/B1: 3.1032	Sterimol/B2: 4.55646	Sterimol/B3: 5.11323
Sterimol/B4: 5.5613	Sterimol/L: 20.5697

Surface and Volume Properties
Accessible surface: 678.455	Positive charged surface: 338.114	Negative charged surface: 340.341	Volume: 356.125
Hydrophobic surface: 567.083	Hydrophilic surface: 111.372

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.