MMsINC Database Search


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MMsINC code: MMs00663003

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nc(NCCc2ccc(OC)cc2)c2c(n1)c(cc(c2)C)C

InChI:

InChI=1/C20H20F3N3O/c1-12-10-13(2)17-16(11-12)18(26-19(25-17)20(21,22)23)24-9-8-14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.855 kcal/mol

Physical Properties
Molecular Weight: 375.394 g/mol	logS: -5.64465	SlogP: 5.24011	Reactive groups: 0

Topological Properties
Globularity: 0.0389183	Sterimol/B1: 2.07961	Sterimol/B2: 3.14493	Sterimol/B3: 4.22112
Sterimol/B4: 9.41421	Sterimol/L: 19.004

Surface and Volume Properties
Accessible surface: 647.383	Positive charged surface: 375.733	Negative charged surface: 266.339	Volume: 341.75
Hydrophobic surface: 488.763	Hydrophilic surface: 158.62

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

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Ions/Tautomers related molecules: no related molecules available.