MMsINC Database Search


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MMsINC code: MMs01902420

Type: Neutral
Formula: C₂₁H₂₂F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccncc1)C(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H22F3N3O3/c1-13(2)16-5-4-14(3)10-18(16)30-12-19(28)27-20(29,21(22,23)24)11-17(26-27)15-6-8-25-9-7-15/h4-10,13,29H,11-12H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.75 kcal/mol

Physical Properties
Molecular Weight: 421.419 g/mol	logS: -5.18164	SlogP: 4.19962	Reactive groups: 0

Topological Properties
Globularity: 0.038168	Sterimol/B1: 2.11502	Sterimol/B2: 3.50963	Sterimol/B3: 3.85669
Sterimol/B4: 10.0183	Sterimol/L: 17.2827

Surface and Volume Properties
Accessible surface: 683.059	Positive charged surface: 408.862	Negative charged surface: 274.197	Volume: 374.125
Hydrophobic surface: 472.327	Hydrophilic surface: 210.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.