MMsINC Database Search


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MMsINC code: MMs00381394

Type: Neutral
Formula: C₁₈H₂₉FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H27FN6/c1-5-23-10-12-24(13-11-23)16(14-8-6-7-9-15(14)19)17-20-21-22-25(17)18(2,3)4/h6-9,16H,5,10-13H2,1-4H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.227 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -2.30241	SlogP: -0.1331	Reactive groups: 0

Topological Properties
Globularity: 0.171796	Sterimol/B1: 3.95114	Sterimol/B2: 4.7863	Sterimol/B3: 4.90321
Sterimol/B4: 6.25743	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 580.521	Positive charged surface: 388.774	Negative charged surface: 158.888	Volume: 353.5
Hydrophobic surface: 461.292	Hydrophilic surface: 119.229

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

MMs00381395
ASINEX-ZINC04850231