MMsINC Database Search


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MMsINC code: MMs02615514

Type: Ionized
Formula: C₁₆H₂₃Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1C(=O)N(CCOC)C1CC[NH+](CC1)C

InChI:

InChI=1/C16H22Cl2N2O2/c1-19-7-5-13(6-8-19)20(9-10-22-2)16(21)14-4-3-12(17)11-15(14)18/h3-4,11,13H,5-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8438 kcal/mol

Physical Properties
Molecular Weight: 346.278 g/mol	logS: -3.46212	SlogP: 1.7591	Reactive groups: 0

Topological Properties
Globularity: 0.134981	Sterimol/B1: 4.05969	Sterimol/B2: 4.22575	Sterimol/B3: 4.62632
Sterimol/B4: 5.66322	Sterimol/L: 16.1254

Surface and Volume Properties
Accessible surface: 562.787	Positive charged surface: 393.072	Negative charged surface: 169.716	Volume: 328.875
Hydrophobic surface: 498.362	Hydrophilic surface: 64.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02615513
PEAKDALE-ZINC01743183