MMsINC Database Search


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MMsINC code: MMs00106727

Type: Neutral
Formula: C₁₅H₂₀N₄+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C15H18N4/c1-3-7-16-14(5-1)13-18-9-11-19(12-10-18)15-6-2-4-8-17-15/h1-8H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9213 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -1.02604	SlogP: 0.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0914773	Sterimol/B1: 3.48423	Sterimol/B2: 3.69665	Sterimol/B3: 3.9366
Sterimol/B4: 4.01336	Sterimol/L: 16.6838

Surface and Volume Properties
Accessible surface: 512.523	Positive charged surface: 402.23	Negative charged surface: 110.293	Volume: 269.625
Hydrophobic surface: 440.707	Hydrophilic surface: 71.816

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

MMs00106728
ASINEX-ZINC00278957