MMsINC Database Search


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MMsINC code: MMs01139244

Type: Neutral
Formula: C₂₃H₂₂F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H22F3N3O/c1-2-13-29(22(30)27-20-10-4-3-5-11-20)17-21-12-7-14-28(21)16-18-8-6-9-19(15-18)23(24,25)26/h2-12,14-15H,1,13,16-17H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4148 kcal/mol

Physical Properties
Molecular Weight: 413.443 g/mol	logS: -4.90093	SlogP: 6.6196	Reactive groups: 0

Topological Properties
Globularity: 0.143109	Sterimol/B1: 2.46154	Sterimol/B2: 4.76944	Sterimol/B3: 5.00894
Sterimol/B4: 8.97582	Sterimol/L: 17.7619

Surface and Volume Properties
Accessible surface: 671.128	Positive charged surface: 331.433	Negative charged surface: 339.695	Volume: 383.625
Hydrophobic surface: 474.924	Hydrophilic surface: 196.204

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