MMsINC Database Search


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MMsINC code: MMs01305107

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)C(OCCNC(=O)c1ccc(N(CC)CC)cc1)=O

InChI:

InChI=1/C21H23F3N2O3/c1-3-26(4-2)18-10-8-15(9-11-18)19(27)25-12-13-29-20(28)16-6-5-7-17(14-16)21(22,23)24/h5-11,14H,3-4,12-13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2004 kcal/mol

Physical Properties
Molecular Weight: 408.42 g/mol	logS: -5.34546	SlogP: 4.4499	Reactive groups: 0

Topological Properties
Globularity: 0.042553	Sterimol/B1: 2.39247	Sterimol/B2: 3.41009	Sterimol/B3: 3.99763
Sterimol/B4: 9.3248	Sterimol/L: 19.9302

Surface and Volume Properties
Accessible surface: 692.619	Positive charged surface: 384.756	Negative charged surface: 307.863	Volume: 371.5
Hydrophobic surface: 457.56	Hydrophilic surface: 235.059

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

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: no related molecules available.