MMsINC Database Search


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MMsINC code: MMs02615099

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H19F3N4O/c1-12-10-13(2)23-17(22-12)25-8-6-24(7-9-25)16(26)14-4-3-5-15(11-14)18(19,20)21/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.629 kcal/mol

Physical Properties
Molecular Weight: 364.371 g/mol	logS: -4.48354	SlogP: 3.38614	Reactive groups: 0

Topological Properties
Globularity: 0.0849783	Sterimol/B1: 2.06784	Sterimol/B2: 3.2514	Sterimol/B3: 5.20015
Sterimol/B4: 7.99181	Sterimol/L: 16.3056

Surface and Volume Properties
Accessible surface: 603.785	Positive charged surface: 348.088	Negative charged surface: 255.697	Volume: 322
Hydrophobic surface: 442.827	Hydrophilic surface: 160.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.