MMsINC Database Search


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MMsINC code: MMs01969730

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H20F3N3O2/c1-3-13-27-17(15-7-5-4-6-8-15)25-20(19(27)29,21(22,23)24)26-18(28)16-11-9-14(2)10-12-16/h4-12H,3,13H2,1-2H3,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.945 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -6.13826	SlogP: 4.10232	Reactive groups: 1

Topological Properties
Globularity: 0.104775	Sterimol/B1: 2.21607	Sterimol/B2: 2.6335	Sterimol/B3: 6.37705
Sterimol/B4: 7.85122	Sterimol/L: 17.1479

Surface and Volume Properties
Accessible surface: 635.571	Positive charged surface: 331.941	Negative charged surface: 303.63	Volume: 358.625
Hydrophobic surface: 477.083	Hydrophilic surface: 158.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.