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MMsINC code: MMs01308141

Type: Ionized
Formula: C₁₆H₂₃Cl₂FN₃O+

SMILES:

ClC(Cl)C(NC(=O)N1CC[NH+](CC1)CC)c1cc(F)c(cc1)C

InChI:

InChI=1/C16H22Cl2FN3O/c1-3-21-6-8-22(9-7-21)16(23)20-14(15(17)18)12-5-4-11(2)13(19)10-12/h4-5,10,14-15H,3,6-9H2,1-2H3,(H,20,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1662 kcal/mol

Physical Properties
Molecular Weight: 363.284 g/mol	logS: -3.48253	SlogP: 2.42432	Reactive groups: 0

Topological Properties
Globularity: 0.0610184	Sterimol/B1: 3.28762	Sterimol/B2: 3.63805	Sterimol/B3: 5.01014
Sterimol/B4: 6.03052	Sterimol/L: 17.9439

Surface and Volume Properties
Accessible surface: 602.269	Positive charged surface: 367.682	Negative charged surface: 234.587	Volume: 335.25
Hydrophobic surface: 415.232	Hydrophilic surface: 187.037

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

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Parent related molecule:

MMs01308140
ENAMINE-ZINC03212526