MMsINC Database Search


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

MMsINC code: MMs01301181

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.358 kcal/mol

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

Topological Properties
Globularity: 0.0825917	Sterimol/B1: 3.45287	Sterimol/B2: 3.59527	Sterimol/B3: 5.28785
Sterimol/B4: 6.45693	Sterimol/L: 18.0768

Surface and Volume Properties
Accessible surface: 616.456	Positive charged surface: 345.573	Negative charged surface: 270.883	Volume: 348.5
Hydrophobic surface: 401.61	Hydrophilic surface: 214.846

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

search links for this molecule:

Parent related molecule:

MMs01301180
ENAMINE-ZINC03191020