MMsINC Database Search


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MMsINC code: MMs02610236

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)C

InChI:

InChI=1/C21H19F3N4O2/c1-14-26-19(11-20(27-14)28-6-8-29-9-7-28)17-10-16(12-25-13-17)15-2-4-18(5-3-15)30-21(22,23)24/h2-5,10-13H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.311 kcal/mol

Physical Properties
Molecular Weight: 416.403 g/mol	logS: -5.56293	SlogP: 4.66912	Reactive groups: 0

Topological Properties
Globularity: 0.0135815	Sterimol/B1: 1.97413	Sterimol/B2: 2.89364	Sterimol/B3: 3.19429
Sterimol/B4: 8.6537	Sterimol/L: 20.1348

Surface and Volume Properties
Accessible surface: 660.633	Positive charged surface: 393.149	Negative charged surface: 251.271	Volume: 363.25
Hydrophobic surface: 470.597	Hydrophilic surface: 190.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.