MMsINC Database Search


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MMsINC code: MMs01184639

Type: Neutral
Formula: C₁₈H₂₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(C)C)C(=O)NCC

InChI:

InChI=1/C18H23F3N4O/c1-4-22-17(26)25(13(2)3)12-16-23-9-10-24(16)11-14-5-7-15(8-6-14)18(19,20)21/h5-10,13H,4,11-12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2233 kcal/mol

Physical Properties
Molecular Weight: 368.403 g/mol	logS: -3.40237	SlogP: 4.7344	Reactive groups: 0

Topological Properties
Globularity: 0.223935	Sterimol/B1: 2.00136	Sterimol/B2: 4.1472	Sterimol/B3: 5.63578
Sterimol/B4: 8.84917	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 601.468	Positive charged surface: 350.98	Negative charged surface: 250.488	Volume: 340.75
Hydrophobic surface: 384.845	Hydrophilic surface: 216.623

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.