MMsINC Database Search


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MMsINC code: MMs01184641

Type: Neutral
Formula: C₁₉H₂₅F₃N₄O

SMILES:

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

InChI:

InChI=1/C19H25F3N4O/c1-4-9-24-18(27)26(14(2)3)13-17-23-10-11-25(17)12-15-5-7-16(8-6-15)19(20,21)22/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2584 kcal/mol

Physical Properties
Molecular Weight: 382.43 g/mol	logS: -3.60414	SlogP: 5.1245	Reactive groups: 0

Topological Properties
Globularity: 0.186775	Sterimol/B1: 2.56603	Sterimol/B2: 4.40467	Sterimol/B3: 5.60381
Sterimol/B4: 8.70682	Sterimol/L: 16.2221

Surface and Volume Properties
Accessible surface: 634.004	Positive charged surface: 375.151	Negative charged surface: 258.853	Volume: 357.625
Hydrophobic surface: 418.529	Hydrophilic surface: 215.475

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.