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MMsINC code: MMs01301180

Type: Neutral
Formula: C₁₆H₂₁Cl₃FN₃O

SMILES:

ClC(Cl)(Cl)C(NC(=O)N1CCN(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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9397 kcal/mol

Physical Properties
Molecular Weight: 396.721 g/mol	logS: -4.50339	SlogP: 4.40792	Reactive groups: 0

Topological Properties
Globularity: 0.057713	Sterimol/B1: 3.33905	Sterimol/B2: 3.36506	Sterimol/B3: 5.17021
Sterimol/B4: 6.10111	Sterimol/L: 17.7448

Surface and Volume Properties
Accessible surface: 598.61	Positive charged surface: 338.008	Negative charged surface: 260.602	Volume: 339.875
Hydrophobic surface: 416.144	Hydrophilic surface: 182.466

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

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Ions/Tautomers related molecules

MMs01301181
ENAMINE-ZINC03191020