MMsINC Database Search


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MMsINC code: MMs01079337

Type: Neutral
Formula: C₁₉H₁₇ClF₃IN₂O

SMILES:

Ic1cc(C(=O)Nc2cc(ccc2N2CCCCC2)C(F)(F)F)c(Cl)cc1

InChI:

InChI=1/C19H17ClF3IN2O/c20-15-6-5-13(24)11-14(15)18(27)25-16-10-12(19(21,22)23)4-7-17(16)26-8-2-1-3-9-26/h4-7,10-11H,1-3,8-9H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.391 kcal/mol

Physical Properties
Molecular Weight: 508.709 g/mol	logS: -6.81879	SlogP: 6.5175	Reactive groups: 0

Topological Properties
Globularity: 0.093728	Sterimol/B1: 3.658	Sterimol/B2: 3.93812	Sterimol/B3: 4.15139
Sterimol/B4: 9.1989	Sterimol/L: 13.7413

Surface and Volume Properties
Accessible surface: 633.377	Positive charged surface: 266.848	Negative charged surface: 366.529	Volume: 360.375
Hydrophobic surface: 501.917	Hydrophilic surface: 131.46

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.