NCID-ZINC04722622

MMsINC code: MMs02397725

• Type: Tautomer
• Formula: C₅H₁₂N+
• SMILES: [NH2+]1C(C)(C)C1C
• InChI: InChI=1/C5H11N/c1-4-5(2,3)6-4/h4,6H,1-3H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=26.8604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.46356
• SlogP: -0.2695
• Reactive groups: 1

Topological Properties

• Globularity: 0.320104
• Sterimol/B1: 2.54365
• Sterimol/B2: 3.12799
• Sterimol/B3: 3.55633
• Sterimol/B4: 3.5726
• Sterimol/L: 8.52863

Surface and Volume Properties

• Accessible surface: 278.373
• Positive charged surface: 220.389
• Negative charged surface: 57.9834
• Volume: 109.375
• Hydrophobic surface: 226.93
• Hydrophilic surface: 51.443

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