MMsINC Database Search


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MMsINC code: MMs00417118

Type: Neutral
Formula: C₁₉H₂₉F₃N₆+2

SMILES:

FC(F)(F)c1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C19H27F3N6/c1-5-18(2,3)28-17(23-24-25-28)16(27-12-10-26(4)11-13-27)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,5,10-13H2,1-4H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.445 kcal/mol

Physical Properties
Molecular Weight: 398.477 g/mol	logS: -2.93854	SlogP: 1.0581	Reactive groups: 0

Topological Properties
Globularity: 0.139324	Sterimol/B1: 3.00445	Sterimol/B2: 3.1719	Sterimol/B3: 5.26803
Sterimol/B4: 9.78065	Sterimol/L: 15.704

Surface and Volume Properties
Accessible surface: 629.3	Positive charged surface: 392.371	Negative charged surface: 205.11	Volume: 378
Hydrophobic surface: 405.468	Hydrophilic surface: 223.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00417120
ASINEX-ZINC04968236