MMsINC Database Search


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MMsINC code: MMs00094389

Type: Neutral
Formula: C₁₃H₂₀N₄+2

SMILES:

[nH+]1c2c([nH]c1N1CC[NH+](CC1)C)cc(cc2)C

InChI:

InChI=1/C13H18N4/c1-10-3-4-11-12(9-10)15-13(14-11)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8693 kcal/mol

Physical Properties
Molecular Weight: 232.331 g/mol	logS: -2.8056	SlogP: -0.37488	Reactive groups: 0

Topological Properties
Globularity: 0.0221065	Sterimol/B1: 2.63252	Sterimol/B2: 2.8105	Sterimol/B3: 2.86872
Sterimol/B4: 5.27998	Sterimol/L: 15.7212

Surface and Volume Properties
Accessible surface: 476.232	Positive charged surface: 393.096	Negative charged surface: 83.1354	Volume: 244
Hydrophobic surface: 367.461	Hydrophilic surface: 108.771

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

MMs00094390
ASINEX-ZINC00226440