MMsINC Database Search


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MMsINC code: MMs00140743

Type: Tautomer
Formula: C₁₄H₂₁N₃+2

SMILES:

[nH+]1c2c([nH]c1C[NH+]1CCCCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-2-6-10-17(9-5-1)11-14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4938 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -2.41499	SlogP: 1.2073	Reactive groups: 0

Topological Properties
Globularity: 0.0960182	Sterimol/B1: 2.62328	Sterimol/B2: 2.96973	Sterimol/B3: 3.86796
Sterimol/B4: 5.00492	Sterimol/L: 14.5689

Surface and Volume Properties
Accessible surface: 474.823	Positive charged surface: 368.299	Negative charged surface: 106.524	Volume: 249.25
Hydrophobic surface: 387.682	Hydrophilic surface: 87.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00140742
ASINEX-ZINC00612220