MMsINC Database Search


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MMsINC code: MMs02174150

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H19F3N4O/c1-13-4-6-14(7-5-13)23-17(26)25-11-9-24(10-12-25)16-15(18(19,20)21)3-2-8-22-16/h2-8H,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.737 kcal/mol

Physical Properties
Molecular Weight: 364.371 g/mol	logS: -3.77638	SlogP: 4.07442	Reactive groups: 0

Topological Properties
Globularity: 0.0624646	Sterimol/B1: 3.66436	Sterimol/B2: 3.67476	Sterimol/B3: 4.25304
Sterimol/B4: 4.27131	Sterimol/L: 18.3964

Surface and Volume Properties
Accessible surface: 596.236	Positive charged surface: 368.023	Negative charged surface: 228.213	Volume: 321.5
Hydrophobic surface: 462.001	Hydrophilic surface: 134.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.