NCID-ZINC01755896

MMsINC code: MMs02364572

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

Potential Energy
Epot(MMFF94)=13.3348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.29839
• SlogP: -0.9528
• Reactive groups: 0

Topological Properties

• Globularity: 0.10678
• Sterimol/B1: 2.12037
• Sterimol/B2: 3.23156
• Sterimol/B3: 3.30485
• Sterimol/B4: 6.78127
• Sterimol/L: 11.7638

Surface and Volume Properties

• Accessible surface: 408.796
• Positive charged surface: 315.204
• Negative charged surface: 93.5911
• Volume: 186.375
• Hydrophobic surface: 292.332
• Hydrophilic surface: 116.464

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