PUBCHEM-ZINC02000482

MMsINC code: MMs02842791

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH+](C(CCC)CCC)(C)C
• InChI: InChI=1/C9H21N/c1-5-7-9(8-6-2)10(3)4/h9H,5-8H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=15.3793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.55244
• SlogP: 1.0997
• Reactive groups: 0

Topological Properties

• Globularity: 0.171627
• Sterimol/B1: 2.98471
• Sterimol/B2: 3.46125
• Sterimol/B3: 3.62881
• Sterimol/B4: 5.77923
• Sterimol/L: 12.2821

Surface and Volume Properties

• Accessible surface: 393.703
• Positive charged surface: 336.734
• Negative charged surface: 56.9694
• Volume: 187.75
• Hydrophobic surface: 307.112
• Hydrophilic surface: 86.591

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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