MMsINC Database Search


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MMsINC code: MMs01720252

Type: Neutral
Formula: C₂₁H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccc1

InChI:

InChI=1/C21H21F3N2O2/c22-21(23,24)18-8-6-15(7-9-18)10-11-25-20(28)17-12-19(27)26(14-17)13-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5569 kcal/mol

Physical Properties
Molecular Weight: 390.405 g/mol	logS: -4.27075	SlogP: 3.99067	Reactive groups: 0

Topological Properties
Globularity: 0.0543683	Sterimol/B1: 2.49141	Sterimol/B2: 3.40012	Sterimol/B3: 3.95701
Sterimol/B4: 7.07818	Sterimol/L: 19.4919

Surface and Volume Properties
Accessible surface: 661.979	Positive charged surface: 358.366	Negative charged surface: 303.613	Volume: 354
Hydrophobic surface: 474.715	Hydrophilic surface: 187.264

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.