MMsINC Database Search


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MMsINC code: MMs02614189

Type: Neutral
Formula: C₂₁H₂₁F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)C

InChI:

InChI=1/C21H21F3N4O/c1-4-28(5-2)20-11-19(26-14(3)27-20)17-10-16(12-25-13-17)15-6-8-18(9-7-15)29-21(22,23)24/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5542 kcal/mol

Physical Properties
Molecular Weight: 402.42 g/mol	logS: -5.92587	SlogP: 5.67872	Reactive groups: 0

Topological Properties
Globularity: 0.0205931	Sterimol/B1: 2.11143	Sterimol/B2: 2.87302	Sterimol/B3: 4.36726
Sterimol/B4: 7.81606	Sterimol/L: 19.4087

Surface and Volume Properties
Accessible surface: 655.069	Positive charged surface: 368.399	Negative charged surface: 272.254	Volume: 366.625
Hydrophobic surface: 437.264	Hydrophilic surface: 217.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.