ENAMINE-ZINC04206115

MMsINC code: MMs01533983

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: O=C(NCCC)C(N)C
• InChI: InChI=1/C6H14N2O/c1-3-4-8-6(9)5(2)7/h5H,3-4,7H2,1-2H3,(H,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=17.8426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: -0.31066
• SlogP: -0.1402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632961
• Sterimol/B1: 2.80627
• Sterimol/B2: 3.14159
• Sterimol/B3: 3.42516
• Sterimol/B4: 3.50516
• Sterimol/L: 11.7544

Surface and Volume Properties

• Accessible surface: 347.946
• Positive charged surface: 258.124
• Negative charged surface: 89.8223
• Volume: 145.125
• Hydrophobic surface: 201.69
• Hydrophilic surface: 146.256

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1