MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01152367

Type: Neutral
Formula: C₂₁H₂₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)N2CCCC2)c(N(C)C)cc1

InChI:

InChI=1/C21H22F3N3O2/c1-26(2)18-9-8-16(13-17(18)20(29)27-10-3-4-11-27)25-19(28)14-6-5-7-15(12-14)21(22,23)24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.508 kcal/mol

Physical Properties
Molecular Weight: 405.42 g/mol	logS: -4.93135	SlogP: 4.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0692799	Sterimol/B1: 2.63896	Sterimol/B2: 2.73866	Sterimol/B3: 4.84257
Sterimol/B4: 9.06181	Sterimol/L: 16.7319

Surface and Volume Properties
Accessible surface: 661.043	Positive charged surface: 407.888	Negative charged surface: 253.155	Volume: 365.25
Hydrophobic surface: 495.661	Hydrophilic surface: 165.382

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.