PUBCHEM-ZINC05841830

MMsINC code: MMs03411195

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH2+](C(CCC)CC)CCC
• InChI: InChI=1/C9H21N/c1-4-7-9(6-3)10-8-5-2/h9-10H,4-8H2,1-3H3/p+1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=3.87909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.43525
• SlogP: 1.5385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0917397
• Sterimol/B1: 2.46987
• Sterimol/B2: 2.92243
• Sterimol/B3: 2.96533
• Sterimol/B4: 7.60114
• Sterimol/L: 12.2724

Surface and Volume Properties

• Accessible surface: 412.29
• Positive charged surface: 331.426
• Negative charged surface: 80.8639
• Volume: 187.875
• Hydrophobic surface: 330.599
• Hydrophilic surface: 81.691

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1