MMsINC Database Search


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MMsINC code: MMs01735945

Type: Neutral
Formula: C₁₇H₂₃N₆+

SMILES:

[NH+](CCNc1ncnc2n(ncc12)-c1ccccc1)(CC)CC

InChI:

InChI=1/C17H22N6/c1-3-22(4-2)11-10-18-16-15-12-21-23(17(15)20-13-19-16)14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.41 kcal/mol

Physical Properties
Molecular Weight: 311.413 g/mol	logS: -3.68847	SlogP: 1.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0359416	Sterimol/B1: 2.66929	Sterimol/B2: 2.70989	Sterimol/B3: 4.65005
Sterimol/B4: 5.91789	Sterimol/L: 18.8963

Surface and Volume Properties
Accessible surface: 604.023	Positive charged surface: 436.094	Negative charged surface: 162.641	Volume: 323.25
Hydrophobic surface: 465.999	Hydrophilic surface: 138.024

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

MMs01735946
IBS-ZINC00426459