NCID-ZINC01600947

MMsINC code: MMs02254035

• Type: Ionized
• Formula: C₇H₁₇N₂O+
• SMILES: O=C(NCCC[NH+](C)C)C
• InChI: InChI=1/C7H16N2O/c1-7(10)8-5-4-6-9(2)3/h4-6H2,1-3H3,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=4.52488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.226 g/mol
• logS: 0.15426
• SlogP: -1.3429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578991
• Sterimol/B1: 2.63232
• Sterimol/B2: 3.16124
• Sterimol/B3: 3.16177
• Sterimol/B4: 3.56346
• Sterimol/L: 13.3016

Surface and Volume Properties

• Accessible surface: 383.541
• Positive charged surface: 324.421
• Negative charged surface: 59.1199
• Volume: 166.75
• Hydrophobic surface: 265.857
• Hydrophilic surface: 117.684

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