CHEMBRIDGE-ZINC02900785

MMsINC code: MMs00738933

• Type: Neutral
• Formula: C₉H₂₃N₂+
• SMILES: [N+](CCCNC(C)C)(C)(C)C
• InChI: InChI=1/C9H23N2/c1-9(2)10-7-6-8-11(3,4)5/h9-10H,6-8H2,1-5H3/q+1

Potential Energy
Epot(MMFF94)=28.2893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.297 g/mol
• logS: 0.01882
• SlogP: 1.0807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0949753
• Sterimol/B1: 2.22992
• Sterimol/B2: 3.27576
• Sterimol/B3: 3.42416
• Sterimol/B4: 4.89422
• Sterimol/L: 13.1912

Surface and Volume Properties

• Accessible surface: 417.021
• Positive charged surface: 367.652
• Negative charged surface: 49.3687
• Volume: 198.125
• Hydrophobic surface: 303.191
• Hydrophilic surface: 113.83

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