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MMsINC code: MMs00391293

Type: Neutral
Formula: C₁₉H₃₁FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)CC)CC(C)C

InChI:

InChI=1/C19H29FN6/c1-4-24-9-11-25(12-10-24)18(13-15(2)3)19-21-22-23-26(19)14-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.243 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -2.8802	SlogP: 0.1129	Reactive groups: 0

Topological Properties
Globularity: 0.261758	Sterimol/B1: 4.62324	Sterimol/B2: 5.36014	Sterimol/B3: 5.5868
Sterimol/B4: 7.5656	Sterimol/L: 13.9704

Surface and Volume Properties
Accessible surface: 614.33	Positive charged surface: 408.411	Negative charged surface: 171.789	Volume: 371.75
Hydrophobic surface: 485.346	Hydrophilic surface: 128.984

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

MMs00391294
ASINEX-ZINC04873630