MMsINC Database Search


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MMsINC code: MMs02163574

Type: Neutral
Formula: C₁₇H₂₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1

InChI:

InChI=1/C17H22F3N3O2/c18-17(19,20)13-11-16(23(24)25)15(22-9-5-2-6-10-22)12-14(13)21-7-3-1-4-8-21/h11-12H,1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.9 kcal/mol

Physical Properties
Molecular Weight: 357.376 g/mol	logS: -4.59478	SlogP: 4.9057	Reactive groups: 0

Topological Properties
Globularity: 0.135506	Sterimol/B1: 3.15649	Sterimol/B2: 3.62095	Sterimol/B3: 3.62495
Sterimol/B4: 7.48582	Sterimol/L: 13.2546

Surface and Volume Properties
Accessible surface: 553.701	Positive charged surface: 344.911	Negative charged surface: 208.79	Volume: 314.125
Hydrophobic surface: 384.218	Hydrophilic surface: 169.483

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