MMsINC Database Search


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

MMsINC code: MMs03204794

Type: Ionized
Formula: C₁₅H₂₀Cl₂N₃O₃-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4116 kcal/mol

Physical Properties
Molecular Weight: 361.249 g/mol	logS: -3.25785	SlogP: 0.7665	Reactive groups: 1

Topological Properties
Globularity: 0.073113	Sterimol/B1: 2.49495	Sterimol/B2: 4.96599	Sterimol/B3: 5.17475
Sterimol/B4: 6.14467	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 614.769	Positive charged surface: 316.255	Negative charged surface: 298.513	Volume: 324.625
Hydrophobic surface: 263.81	Hydrophilic surface: 350.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03204793
PUBCHEM-ZINC05117205