MMsINC Database Search


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MMsINC code: MMs00430057

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=C(C=C(NC(=O)CC(C)C)C1=O)C

InChI:

InChI=1/C19H21F3N2O2/c1-12(2)7-17(25)23-16-8-13(3)10-24(18(16)26)11-14-5-4-6-15(9-14)19(20,21)22/h4-6,8-10,12H,7,11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.684 kcal/mol

Physical Properties
Molecular Weight: 366.383 g/mol	logS: -4.90344	SlogP: 4.5755	Reactive groups: 0

Topological Properties
Globularity: 0.0783471	Sterimol/B1: 2.09794	Sterimol/B2: 2.60671	Sterimol/B3: 4.64502
Sterimol/B4: 10.5525	Sterimol/L: 15.9407

Surface and Volume Properties
Accessible surface: 621.503	Positive charged surface: 347.046	Negative charged surface: 274.458	Volume: 333.125
Hydrophobic surface: 418.229	Hydrophilic surface: 203.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.