ENAMINE-ZINC04205485

MMsINC code: MMs01533741

• Type: Neutral
• Formula: C₅H₁₂N₂O
• SMILES: O=C(NCCC)CN
• InChI: InChI=1/C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=17.4148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.164 g/mol
• logS: 0.01655
• SlogP: -0.5287
• Reactive groups: 0

Topological Properties

• Globularity: 0.044524
• Sterimol/B1: 2.48168
• Sterimol/B2: 2.5007
• Sterimol/B3: 2.98061
• Sterimol/B4: 3.03677
• Sterimol/L: 11.8593

Surface and Volume Properties

• Accessible surface: 323.493
• Positive charged surface: 254.718
• Negative charged surface: 68.7743
• Volume: 125.625
• Hydrophobic surface: 183.123
• Hydrophilic surface: 140.37

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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