PUBCHEM-ZINC05647813

MMsINC code: MMs03334621

• Type: Ionized
• Formula: C₆H₁₆N+
• SMILES: [NH2+](C(C)C)CCC
• InChI: InChI=1/C6H15N/c1-4-5-7-6(2)3/h6-7H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=2.51192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.51649
• SlogP: 0.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997519
• Sterimol/B1: 2.85018
• Sterimol/B2: 3.01175
• Sterimol/B3: 3.4809
• Sterimol/B4: 3.60142
• Sterimol/L: 10.9182

Surface and Volume Properties

• Accessible surface: 325.277
• Positive charged surface: 259.503
• Negative charged surface: 65.7744
• Volume: 136.25
• Hydrophobic surface: 241.509
• Hydrophilic surface: 83.768

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