MMsINC Database Search


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

MMsINC code: MMs03204793

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₃O₃

SMILES:

ClCCN(CCCl)c1ccc(NC(CCC(=O)N)C(O)=O)cc1

InChI:

InChI=1/C15H21Cl2N3O3/c16-7-9-20(10-8-17)12-3-1-11(2-4-12)19-13(15(22)23)5-6-14(18)21/h1-4,13,19H,5-10H2,(H2,18,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8234 kcal/mol

Physical Properties
Molecular Weight: 362.257 g/mol	logS: -2.9974	SlogP: 2.1012	Reactive groups: 1

Topological Properties
Globularity: 0.073954	Sterimol/B1: 2.24043	Sterimol/B2: 4.82185	Sterimol/B3: 5.22513
Sterimol/B4: 6.44456	Sterimol/L: 15.8198

Surface and Volume Properties
Accessible surface: 616.076	Positive charged surface: 337.278	Negative charged surface: 278.799	Volume: 324.625
Hydrophobic surface: 258.686	Hydrophilic surface: 357.39

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03204794
PUBCHEM-ZINC05117205