MMsINC Database Search


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MMsINC code: MMs02423070

Type: Ionized
Formula: C₁₃H₂₆N₃O₂+

SMILES:

O\N=C/1\CCCCC[NH+](CCCCC\C\1=N\O)C

InChI:

InChI=1/C13H25N3O2/c1-16-10-6-2-4-8-12(14-17)13(15-18)9-5-3-7-11-16/h17-18H,2-11H2,1H3/p+1/b14-12+,15-13+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8759 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -0.88048	SlogP: 1.2959	Reactive groups: 0

Topological Properties
Globularity: 0.206398	Sterimol/B1: 3.31802	Sterimol/B2: 4.5479	Sterimol/B3: 4.54815
Sterimol/B4: 5.86215	Sterimol/L: 12.5353

Surface and Volume Properties
Accessible surface: 477.927	Positive charged surface: 403.408	Negative charged surface: 74.5199	Volume: 273.75
Hydrophobic surface: 321.359	Hydrophilic surface: 156.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02423069
NCID-ZINC04975003