MMsINC Database Search


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

MMsINC code: MMs01202271

Type: Neutral
Formula: C₂₂H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C22H21F3N4O/c1-2-19-26-18-6-4-3-5-17(18)20(27-19)28-11-13-29(14-12-28)21(30)15-7-9-16(10-8-15)22(23,24)25/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.247 kcal/mol

Physical Properties
Molecular Weight: 414.431 g/mol	logS: -5.60702	SlogP: 4.48487	Reactive groups: 0

Topological Properties
Globularity: 0.114759	Sterimol/B1: 2.5654	Sterimol/B2: 4.42631	Sterimol/B3: 5.02883
Sterimol/B4: 9.50093	Sterimol/L: 17.6726

Surface and Volume Properties
Accessible surface: 662.158	Positive charged surface: 372.288	Negative charged surface: 286.203	Volume: 370.875
Hydrophobic surface: 471.469	Hydrophilic surface: 190.689

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.