MMsINC Database Search


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MMsINC code: MMs01253198

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(OC(=O)c2ccc(N(CC)CC)cc2)C)ccc1

InChI:

InChI=1/C21H23F3N2O3/c1-4-26(5-2)18-11-9-15(10-12-18)20(28)29-14(3)19(27)25-17-8-6-7-16(13-17)21(22,23)24/h6-14H,4-5H2,1-3H3,(H,25,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.274 kcal/mol

Physical Properties
Molecular Weight: 408.42 g/mol	logS: -5.72863	SlogP: 5.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0252151	Sterimol/B1: 2.41549	Sterimol/B2: 2.90734	Sterimol/B3: 3.68116
Sterimol/B4: 7.8246	Sterimol/L: 20.8482

Surface and Volume Properties
Accessible surface: 686.134	Positive charged surface: 368.859	Negative charged surface: 317.275	Volume: 373.25
Hydrophobic surface: 438.074	Hydrophilic surface: 248.06

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.