MMsINC Database Search


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MMsINC code: MMs01184021

Type: Neutral
Formula: C₁₉H₂₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)NCCC)C1CC1

InChI:

InChI=1/C19H23F3N4O/c1-2-9-24-18(27)26(16-7-8-16)13-17-23-10-11-25(17)12-14-3-5-15(6-4-14)19(20,21)22/h3-6,10-11,16H,2,7-9,12-13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5335 kcal/mol

Physical Properties
Molecular Weight: 380.414 g/mol	logS: -3.5021	SlogP: 4.8785	Reactive groups: 0

Topological Properties
Globularity: 0.167116	Sterimol/B1: 2.57368	Sterimol/B2: 3.91917	Sterimol/B3: 5.78845
Sterimol/B4: 9.02038	Sterimol/L: 16.4326

Surface and Volume Properties
Accessible surface: 642.008	Positive charged surface: 380.788	Negative charged surface: 261.22	Volume: 351.5
Hydrophobic surface: 418.172	Hydrophilic surface: 223.836

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.