MMsINC Database Search


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MMsINC code: MMs03212408

Type: Neutral
Formula: C₁₃H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1ccccc1NCCCN(CCCN)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.651 kcal/mol

Physical Properties
Molecular Weight: 266.345 g/mol	logS: -1.96436	SlogP: 1.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0255125	Sterimol/B1: 2.46086	Sterimol/B2: 3.36679	Sterimol/B3: 4.03709
Sterimol/B4: 5.77888	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 540.239	Positive charged surface: 378.032	Negative charged surface: 162.207	Volume: 272.75
Hydrophobic surface: 387.187	Hydrophilic surface: 153.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03212409
PUBCHEM-ZINC05140694