MMsINC Database Search


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MMsINC code: MMs00392173

Type: Neutral
Formula: C₁₈H₃₀N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)C)C(C(C)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C18H28N6/c1-15(2)17(23-13-11-22(3)12-14-23)18-19-20-21-24(18)10-9-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9019 kcal/mol

Physical Properties
Molecular Weight: 330.48 g/mol	logS: -1.49081	SlogP: -0.61203	Reactive groups: 0

Topological Properties
Globularity: 0.18025	Sterimol/B1: 2.23921	Sterimol/B2: 3.26574	Sterimol/B3: 5.69298
Sterimol/B4: 8.54991	Sterimol/L: 15.5844

Surface and Volume Properties
Accessible surface: 595.956	Positive charged surface: 412.394	Negative charged surface: 151.213	Volume: 352.875
Hydrophobic surface: 476.567	Hydrophilic surface: 119.389

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

MMs00392175
ASINEX-ZINC04875314