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NCID-ZINC01677379

MMsINC code: MMs02312365

Type: Ionized
Formula: C₇H₁₇N₂O₂+

SMILES:

O(CC[NH+](C)C)C(=O)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.87239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.04064	SlogP: -1.123	Reactive groups: 0

Topological Properties
Globularity: 0.0967264	Sterimol/B1: 2.72547	Sterimol/B2: 3.30911	Sterimol/B3: 3.43196
Sterimol/B4: 4.94093	Sterimol/L: 12.8748

Surface and Volume Properties
Accessible surface: 405.061	Positive charged surface: 352.782	Negative charged surface: 52.2793	Volume: 175.75
Hydrophobic surface: 266.875	Hydrophilic surface: 138.186

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

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Parent related molecule:

MMs02312364
NCID-ZINC01677379