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MMsINC code: MMs01301183

Type: Ionized
Formula: C₁₆H₂₂Cl₃FN₃O+

SMILES:

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

InChI:

InChI=1/C16H21Cl3FN3O/c1-3-22-6-8-23(9-7-22)15(24)21-14(16(17,18)19)12-5-4-11(2)13(20)10-12/h4-5,10,14H,3,6-9H2,1-2H3,(H,21,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3476 kcal/mol

Physical Properties
Molecular Weight: 397.729 g/mol	logS: -4.479	SlogP: 2.99082	Reactive groups: 0

Topological Properties
Globularity: 0.0868359	Sterimol/B1: 2.76636	Sterimol/B2: 4.49963	Sterimol/B3: 4.78826
Sterimol/B4: 6.83126	Sterimol/L: 17.606

Surface and Volume Properties
Accessible surface: 613.188	Positive charged surface: 342.703	Negative charged surface: 270.485	Volume: 349.375
Hydrophobic surface: 399.804	Hydrophilic surface: 213.384

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:

MMs01301182
ENAMINE-ZINC03191022