MMsINC Database Search


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MMsINC code: MMs01295386

Type: Neutral
Formula: C₁₈H₁₈Cl₃FN₂O

SMILES:

ClC(Cl)(Cl)C(NC(=O)NC(C)c1ccccc1)c1cc(F)c(cc1)C

InChI:

InChI=1/C18H18Cl3FN2O/c1-11-8-9-14(10-15(11)22)16(18(19,20)21)24-17(25)23-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3,(H2,23,24,25)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4394 kcal/mol

Physical Properties
Molecular Weight: 403.712 g/mol	logS: -6.33055	SlogP: 6.21672	Reactive groups: 1

Topological Properties
Globularity: 0.0725532	Sterimol/B1: 2.56148	Sterimol/B2: 3.37154	Sterimol/B3: 4.59907
Sterimol/B4: 7.89403	Sterimol/L: 16.7076

Surface and Volume Properties
Accessible surface: 617.679	Positive charged surface: 277.339	Negative charged surface: 340.341	Volume: 346.875
Hydrophobic surface: 424.561	Hydrophilic surface: 193.118

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.