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MMsINC code: MMs01716969

Type: Neutral
Formula: C₁₈H₁₈F₃N₄O₃+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)C(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C18H17F3N4O3/c1-12-14(3-2-4-15(12)25(27)28)17(26)24-9-7-23(8-10-24)16-6-5-13(11-22-16)18(19,20)21/h2-6,11H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.473 kcal/mol

Physical Properties
Molecular Weight: 395.361 g/mol	logS: -4.33159	SlogP: 3.01002	Reactive groups: 0

Topological Properties
Globularity: 0.0910649	Sterimol/B1: 2.25441	Sterimol/B2: 3.63042	Sterimol/B3: 5.28445
Sterimol/B4: 5.73881	Sterimol/L: 18.2077

Surface and Volume Properties
Accessible surface: 605.391	Positive charged surface: 313.325	Negative charged surface: 292.066	Volume: 335.875
Hydrophobic surface: 349.112	Hydrophilic surface: 256.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01716970
ENAMINE-ZINC06949630