PUBCHEM-ZINC05768201

MMsINC code: MMs03380741

• Type: Ionized
• Formula: C₈H₁₉N₂O+
• SMILES: O=C(NCCC[NH+](C)C)CC
• InChI: InChI=1/C8H18N2O/c1-4-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)/p+1

Potential Energy
Epot(MMFF94)=3.19729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.04751
• SlogP: -0.9528
• Reactive groups: 0

Topological Properties

• Globularity: 0.042794
• Sterimol/B1: 2.92285
• Sterimol/B2: 2.95007
• Sterimol/B3: 3.15441
• Sterimol/B4: 3.60555
• Sterimol/L: 14.5215

Surface and Volume Properties

• Accessible surface: 417.394
• Positive charged surface: 361.184
• Negative charged surface: 56.2108
• Volume: 184.75
• Hydrophobic surface: 286.122
• Hydrophilic surface: 131.272

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