ACROSORGANICS-ZINC01672989

MMsINC code: MMs00010564

• Type: Tautomer
• Formula: C₆H₁₆N+
• SMILES: [NH2+](CCC)CCC
• InChI: InChI=1/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-1.76921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.39105
• SlogP: 0.3698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621006
• Sterimol/B1: 2.27929
• Sterimol/B2: 2.38188
• Sterimol/B3: 2.38265
• Sterimol/B4: 2.91088
• Sterimol/L: 12.1884

Surface and Volume Properties

• Accessible surface: 335.478
• Positive charged surface: 282.59
• Negative charged surface: 52.8876
• Volume: 136.75
• Hydrophobic surface: 260.383
• Hydrophilic surface: 75.095

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