MMsINC Database Search


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MMsINC code: MMs00947493

Type: Neutral
Formula: C₂₀H₂₃F₃N₄O₄

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H23F3N4O4/c1-4-31-19(28)27-9-7-26(8-10-27)18-24-14(12-17(25-18)20(21,22)23)13-5-6-15(29-2)16(11-13)30-3/h5-6,11-12H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.564 kcal/mol

Physical Properties
Molecular Weight: 440.422 g/mol	logS: -5.14175	SlogP: 3.7696	Reactive groups: 0

Topological Properties
Globularity: 0.0421117	Sterimol/B1: 2.31658	Sterimol/B2: 3.6063	Sterimol/B3: 5.47142
Sterimol/B4: 9.64214	Sterimol/L: 19.6934

Surface and Volume Properties
Accessible surface: 709.152	Positive charged surface: 486.772	Negative charged surface: 216.935	Volume: 382.375
Hydrophobic surface: 496.065	Hydrophilic surface: 213.087

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.