NCID-ZINC01717447

MMsINC code: MMs02342881

• Type: Ionized
• Formula: C₆H₁₅N₂O+
• SMILES: O=CN(CC[NH+](C)C)C
• InChI: InChI=1/C6H14N2O/c1-7(2)4-5-8(3)6-9/h6H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=20.8242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.199 g/mol
• logS: 0.5731
• SlogP: -1.7809
• Reactive groups: 0

Topological Properties

• Globularity: 0.15546
• Sterimol/B1: 2.21278
• Sterimol/B2: 2.51329
• Sterimol/B3: 3.69067
• Sterimol/B4: 4.59368
• Sterimol/L: 10.8781

Surface and Volume Properties

• Accessible surface: 345.512
• Positive charged surface: 311.726
• Negative charged surface: 33.7862
• Volume: 150.625
• Hydrophobic surface: 226.42
• Hydrophilic surface: 119.092

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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