MMsINC Database Search


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MMsINC code: MMs03042832

Type: Neutral
Formula: C₂₁H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C21H21F3N2O2/c1-12-9-10-15(20(27)28)17-14(7-4-5-11-25)19(26-18(12)17)13-6-2-3-8-16(13)21(22,23)24/h2-3,6,8-10,26H,4-5,7,11,25H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4701 kcal/mol

Physical Properties
Molecular Weight: 390.405 g/mol	logS: -5.38631	SlogP: 5.45319	Reactive groups: 0

Topological Properties
Globularity: 0.207131	Sterimol/B1: 2.67342	Sterimol/B2: 5.95364	Sterimol/B3: 6.0382
Sterimol/B4: 6.37585	Sterimol/L: 14.4997

Surface and Volume Properties
Accessible surface: 608.604	Positive charged surface: 360.099	Negative charged surface: 245.437	Volume: 348.375
Hydrophobic surface: 387.807	Hydrophilic surface: 220.797

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.