NCID-ZINC01706703

MMsINC code: MMs02335142

• Type: Ionized
• Formula: C₆H₁₅N₂O+
• SMILES: O=C(N)CCCCC[NH3+]
• InChI: InChI=1/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=-5.76642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.199 g/mol
• logS: -0.0233
• SlogP: -0.726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418559
• Sterimol/B1: 2.20044
• Sterimol/B2: 2.37746
• Sterimol/B3: 2.38273
• Sterimol/B4: 4.00261
• Sterimol/L: 12.9836

Surface and Volume Properties

• Accessible surface: 356.832
• Positive charged surface: 301.807
• Negative charged surface: 55.0251
• Volume: 144.125
• Hydrophobic surface: 163.239
• Hydrophilic surface: 193.593

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