MMsINC Database Search


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

MMsINC code: MMs00686531

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H20Cl2N2O2/c1-10-6-4-7-11(2)22(10)18(23)15-12(3)24-21-17(15)16-13(19)8-5-9-14(16)20/h5,8-11H,4,6-7H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8338 kcal/mol

Physical Properties
Molecular Weight: 367.276 g/mol	logS: -5.65709	SlogP: 5.35992	Reactive groups: 0

Topological Properties
Globularity: 0.364197	Sterimol/B1: 2.56431	Sterimol/B2: 4.55176	Sterimol/B3: 4.91756
Sterimol/B4: 7.53874	Sterimol/L: 12.3123

Surface and Volume Properties
Accessible surface: 529.331	Positive charged surface: 273.355	Negative charged surface: 255.976	Volume: 328.25
Hydrophobic surface: 472.962	Hydrophilic surface: 56.369

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

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.