PUBCHEM-ZINC02169075

MMsINC code: MMs02879645

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH2+](CCCCC)CCCC
• InChI: InChI=1/C9H21N/c1-3-5-7-9-10-8-6-4-2/h10H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-2.3252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.93671
• SlogP: 1.5401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328277
• Sterimol/B1: 2.38107
• Sterimol/B2: 2.3835
• Sterimol/B3: 2.58659
• Sterimol/B4: 2.88485
• Sterimol/L: 15.9848

Surface and Volume Properties

• Accessible surface: 432.085
• Positive charged surface: 364.026
• Negative charged surface: 68.0595
• Volume: 189.25
• Hydrophobic surface: 353.865
• Hydrophilic surface: 78.22

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