MMsINC Database Search


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MMsINC code: MMs02609235

Type: Neutral
Formula: C₂₁H₁₇F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17F3N4O/c22-21(23,24)29-17-7-5-14(6-8-17)16-12-27-20(28-13-16)25-10-9-15-11-26-19-4-2-1-3-18(15)19/h1-8,11-13,26H,9-10H2,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1595 kcal/mol

Physical Properties
Molecular Weight: 398.388 g/mol	logS: -6.42092	SlogP: 5.59797	Reactive groups: 0

Topological Properties
Globularity: 0.0412266	Sterimol/B1: 2.43749	Sterimol/B2: 2.71209	Sterimol/B3: 5.65745
Sterimol/B4: 6.05639	Sterimol/L: 21.1912

Surface and Volume Properties
Accessible surface: 650.878	Positive charged surface: 345.579	Negative charged surface: 291.411	Volume: 350.25
Hydrophobic surface: 429.294	Hydrophilic surface: 221.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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.