MMsINC Database Search


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

MMsINC code: MMs02369710

Type: Ionized
Formula: C₁₄H₂₀Cl₂N₃O₄+

SMILES:

ClCC[NH+](Cc1ccc([N+](=O)[O-])cc1CC([NH3+])C(=O)[O-])CCCl

InChI:

InChI=1/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5514 kcal/mol

Physical Properties
Molecular Weight: 365.237 g/mol	logS: -3.51102	SlogP: -1.37343	Reactive groups: 1

Topological Properties
Globularity: 0.267814	Sterimol/B1: 2.38389	Sterimol/B2: 3.51808	Sterimol/B3: 6.91623
Sterimol/B4: 7.83461	Sterimol/L: 14.6092

Surface and Volume Properties
Accessible surface: 556.687	Positive charged surface: 258.405	Negative charged surface: 298.282	Volume: 315.375
Hydrophobic surface: 218.133	Hydrophilic surface: 338.554

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

Parent related molecule:

MMs02369709
NCID-ZINC01765959