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NCID-ZINC01664890

MMsINC code: MMs02301073

Type: Ionized
Formula: C₈H₂₀N₂O+2

SMILES:

O1CC[NH+](CC1)CCCC[NH3+]

InChI:

InChI=1/C8H18N2O/c9-3-1-2-4-10-5-7-11-8-6-10/h1-9H2/p+2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1365 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.261 g/mol	logS: 0.17397	SlogP: -2.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0642715	Sterimol/B1: 2.38415	Sterimol/B2: 2.96861	Sterimol/B3: 3.1019
Sterimol/B4: 5.14219	Sterimol/L: 13.0629

Surface and Volume Properties
Accessible surface: 395.624	Positive charged surface: 376.172	Negative charged surface: 19.4525	Volume: 182.375
Hydrophobic surface: 277.624	Hydrophilic surface: 118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02301072
NCID-ZINC01664890