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IBS-ZINC04728940

MMsINC code: MMs01889771

Type: Ionized
Formula: C₈H₁₇N₂O+

SMILES:

O=C(N)C1CC[NH+](CC1)CC

InChI:

InChI=1/C8H16N2O/c1-2-10-5-3-7(4-6-10)8(9)11/h7H,2-6H2,1H3,(H2,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.01374 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.237 g/mol	logS: -0.37867	SlogP: -1.2135	Reactive groups: 0

Topological Properties
Globularity: 0.108825	Sterimol/B1: 2.66828	Sterimol/B2: 2.75027	Sterimol/B3: 3.41816
Sterimol/B4: 4.52325	Sterimol/L: 12.2353

Surface and Volume Properties
Accessible surface: 367.61	Positive charged surface: 296.557	Negative charged surface: 71.0531	Volume: 169.875
Hydrophobic surface: 218.841	Hydrophilic surface: 148.769

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

search links for this molecule:

Parent related molecule:

MMs01889770
IBS-ZINC04728940