MMsINC Database Search


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

MMsINC code: MMs01184022

Type: Neutral
Formula: C₂₁H₂₂F₃N₅O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)NCC

InChI:

InChI=1/C21H22F3N5O/c1-2-26-20(30)29(14-17-4-3-9-25-12-17)15-19-27-10-11-28(19)13-16-5-7-18(8-6-16)21(22,23)24/h3-12H,2,13-15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0515 kcal/mol

Physical Properties
Molecular Weight: 417.435 g/mol	logS: -3.25771	SlogP: 5.1876	Reactive groups: 0

Topological Properties
Globularity: 0.176913	Sterimol/B1: 2.55495	Sterimol/B2: 3.56123	Sterimol/B3: 6.35846
Sterimol/B4: 10.2166	Sterimol/L: 15.32

Surface and Volume Properties
Accessible surface: 652.705	Positive charged surface: 393.267	Negative charged surface: 259.438	Volume: 380.375
Hydrophobic surface: 445.777	Hydrophilic surface: 206.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.