MMsINC Database Search


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

MMsINC code: MMs00077583

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCC(C)C

InChI:

InChI=1/C16H18Cl2N2O2/c1-9(2)7-8-19-16(21)13-10(3)22-20-15(13)14-11(17)5-4-6-12(14)18/h4-6,9H,7-8H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4386 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -5.91393	SlogP: 4.73272	Reactive groups: 0

Topological Properties
Globularity: 0.139579	Sterimol/B1: 2.2398	Sterimol/B2: 4.50481	Sterimol/B3: 4.93738
Sterimol/B4: 10.3079	Sterimol/L: 13.463

Surface and Volume Properties
Accessible surface: 575.647	Positive charged surface: 296.665	Negative charged surface: 278.981	Volume: 308.75
Hydrophobic surface: 492.126	Hydrophilic surface: 83.521

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.