MMsINC Database Search


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MMsINC code: MMs00381678

Type: Neutral
Formula: C₁₇H₂₉N₇+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1nnnn1C(CC)(C)C)Cc1ccncc1

InChI:

InChI=1/C17H27N7/c1-4-17(2,3)24-16(19-20-21-24)14-23-11-9-22(10-12-23)13-15-5-7-18-8-6-15/h5-8H,4,9-14H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.297 kcal/mol

Physical Properties
Molecular Weight: 331.468 g/mol	logS: -0.62385	SlogP: -0.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0689285	Sterimol/B1: 3.58603	Sterimol/B2: 3.66452	Sterimol/B3: 5.01532
Sterimol/B4: 5.17762	Sterimol/L: 18.39

Surface and Volume Properties
Accessible surface: 611.268	Positive charged surface: 455.736	Negative charged surface: 121.046	Volume: 348
Hydrophobic surface: 478.675	Hydrophilic surface: 132.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

MMs00381679
ASINEX-ZINC04850355