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NCID-ZINC01692075

MMsINC code: MMs02323884

Type: Ionized
Formula: C₈H₂₂N₂O₂+2

SMILES:

OCC[NH2+]CCCC[NH2+]CCO

InChI:

InChI=1/C8H20N2O2/c11-7-5-9-3-1-2-4-10-6-8-12/h9-12H,1-8H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.93 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.276 g/mol	logS: 0.9259	SlogP: -3.122	Reactive groups: 0

Topological Properties
Globularity: 0.0534979	Sterimol/B1: 2.38597	Sterimol/B2: 2.71634	Sterimol/B3: 3.38881
Sterimol/B4: 3.47313	Sterimol/L: 15.227

Surface and Volume Properties
Accessible surface: 448.533	Positive charged surface: 412.63	Negative charged surface: 35.9023	Volume: 198.75
Hydrophobic surface: 299.435	Hydrophilic surface: 149.098

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

MMs02323883
NCID-ZINC01692075