MMsINC Database Search


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MMsINC code: MMs03212409

Type: Ionized
Formula: C₁₃H₂₄N₄O₂+2

SMILES:

O=[N+]([O-])c1ccccc1NCCC[NH+](CCC[NH3+])C

InChI:

InChI=1/C13H22N4O2/c1-16(10-4-8-14)11-5-9-15-12-6-2-3-7-13(12)17(18)19/h2-3,6-7,15H,4-5,8-11,14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0505 kcal/mol

Physical Properties
Molecular Weight: 268.361 g/mol	logS: -1.91558	SlogP: -0.4565	Reactive groups: 0

Topological Properties
Globularity: 0.0322756	Sterimol/B1: 2.50673	Sterimol/B2: 3.14476	Sterimol/B3: 4.45428
Sterimol/B4: 6.05397	Sterimol/L: 18.3405

Surface and Volume Properties
Accessible surface: 553.546	Positive charged surface: 411.186	Negative charged surface: 142.36	Volume: 277.75
Hydrophobic surface: 356.34	Hydrophilic surface: 197.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03212408
PUBCHEM-ZINC05140694