NCID-ZINC01568901

MMsINC code: MMs02229618

• Type: Tautomer
• Formula: C₉H₂₃N₂+
• SMILES: [N+](CCCCCCN)(C)(C)C
• InChI: InChI=1/C9H23N2/c1-11(2,3)9-7-5-4-6-8-10/h4-10H2,1-3H3/q+1

Potential Energy
Epot(MMFF94)=29.1809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.297 g/mol
• logS: 0.14351
• SlogP: 1.2117
• Reactive groups: 0

Topological Properties

• Globularity: 0.075361
• Sterimol/B1: 2.16326
• Sterimol/B2: 2.45728
• Sterimol/B3: 4.1623
• Sterimol/B4: 4.64681
• Sterimol/L: 14.3431

Surface and Volume Properties

• Accessible surface: 421.706
• Positive charged surface: 392.384
• Negative charged surface: 29.322
• Volume: 196.375
• Hydrophobic surface: 296.628
• Hydrophilic surface: 125.078

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