MMsINC Database Search


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

MMsINC code: MMs01077917

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C18H20Cl2N2O2/c1-10-7-11(2)9-22(8-10)18(23)15-12(3)24-21-17(15)16-13(19)5-4-6-14(16)20/h4-6,10-11H,7-9H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5801 kcal/mol

Physical Properties
Molecular Weight: 367.276 g/mol	logS: -5.40621	SlogP: 5.07492	Reactive groups: 0

Topological Properties
Globularity: 0.317535	Sterimol/B1: 2.41399	Sterimol/B2: 4.64829	Sterimol/B3: 4.81966
Sterimol/B4: 9.73471	Sterimol/L: 11.59

Surface and Volume Properties
Accessible surface: 529.806	Positive charged surface: 289.607	Negative charged surface: 240.199	Volume: 331
Hydrophobic surface: 473.495	Hydrophilic surface: 56.311

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.