MMsINC Database Search


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

MMsINC code: MMs01519665

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)NC(CC)C)C1=O)C

InChI:

InChI=1/C16H19Cl2N3O3/c1-4-9(2)19-13(22)8-21-14(23)16(3,20-15(21)24)11-6-5-10(17)7-12(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,22)(H,20,24)/t9-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5404 kcal/mol

Physical Properties
Molecular Weight: 372.252 g/mol	logS: -4.62694	SlogP: 2.9866	Reactive groups: 0

Topological Properties
Globularity: 0.124738	Sterimol/B1: 2.93569	Sterimol/B2: 4.1697	Sterimol/B3: 5.84431
Sterimol/B4: 6.69651	Sterimol/L: 14.9709

Surface and Volume Properties
Accessible surface: 597.374	Positive charged surface: 314.86	Negative charged surface: 282.515	Volume: 322.5
Hydrophobic surface: 427.047	Hydrophilic surface: 170.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.