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NCID-ZINC01697674

MMsINC code: MMs02328183

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

O(CC)C(=O)NCCN(C)C

InChI:

InChI=1/C7H16N2O2/c1-4-11-7(10)8-5-6-9(2)3/h4-6H2,1-3H3,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.37889 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.217 g/mol	logS: -0.06503	SlogP: 0.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0370191	Sterimol/B1: 2.62855	Sterimol/B2: 2.82212	Sterimol/B3: 3.25024
Sterimol/B4: 3.88337	Sterimol/L: 14.3935

Surface and Volume Properties
Accessible surface: 397.426	Positive charged surface: 339.507	Negative charged surface: 57.9187	Volume: 169.75
Hydrophobic surface: 305.384	Hydrophilic surface: 92.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02328184
NCID-ZINC01697674