NCID-ZINC01605538

MMsINC code: MMs02257740

• Type: Ionized
• Formula: C₁₀H₂₃N₂O+
• SMILES: O=CCNCCCC[NH+](CC)CC
• InChI: InChI=1/C10H22N2O/c1-3-12(4-2)9-6-5-7-11-8-10-13/h10-11H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=20.1249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.307 g/mol
• logS: -0.32149
• SlogP: -0.5202
• Reactive groups: 1

Topological Properties

• Globularity: 0.0605602
• Sterimol/B1: 2.19654
• Sterimol/B2: 2.51203
• Sterimol/B3: 3.86391
• Sterimol/B4: 6.7201
• Sterimol/L: 15.0063

Surface and Volume Properties

• Accessible surface: 473.363
• Positive charged surface: 380.232
• Negative charged surface: 93.131
• Volume: 221.375
• Hydrophobic surface: 329.741
• Hydrophilic surface: 143.622

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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