NCID-ZINC01649044

MMsINC code: MMs02289073

• Type: Ionized
• Formula: C₉H₂₁N₂O+
• SMILES: O=C(NCCC[NH+](CC)CC)C
• InChI: InChI=1/C9H20N2O/c1-4-11(5-2)8-6-7-10-9(3)12/h4-8H2,1-3H3,(H,10,12)/p+1

Potential Energy
Epot(MMFF94)=4.92558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.28 g/mol
• logS: -0.50016
• SlogP: -0.5627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808374
• Sterimol/B1: 2.1686
• Sterimol/B2: 2.48908
• Sterimol/B3: 4.0581
• Sterimol/B4: 6.69983
• Sterimol/L: 13.3242

Surface and Volume Properties

• Accessible surface: 441.604
• Positive charged surface: 336.329
• Negative charged surface: 105.275
• Volume: 202.875
• Hydrophobic surface: 322.613
• Hydrophilic surface: 118.991

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