MMsINC Database Search


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MMsINC code: MMs03500711

Type: Ionized
Formula: C₁₆H₂₃N₄+

SMILES:

[NH+]1(CCCC1)CCNCc1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C16H22N4/c1-2-6-14(7-3-1)16-15(13-18-19-16)12-17-8-11-20-9-4-5-10-20/h1-3,6-7,13,17H,4-5,8-12H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7025 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -2.38248	SlogP: 1.1114	Reactive groups: 0

Topological Properties
Globularity: 0.0888301	Sterimol/B1: 2.55957	Sterimol/B2: 3.54436	Sterimol/B3: 3.85127
Sterimol/B4: 8.96274	Sterimol/L: 14.2734

Surface and Volume Properties
Accessible surface: 551.586	Positive charged surface: 414.866	Negative charged surface: 136.72	Volume: 292.25
Hydrophobic surface: 421.934	Hydrophilic surface: 129.652

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

search links for this molecule:

Parent related molecule:

MMs03500710
PUBCHEM-ZINC06025709