NCID-ZINC01555818

MMsINC code: MMs02219430

• Type: Tautomer
• Formula: C₄H₁₀N+
• SMILES: [NH2+]1C(C)C1C
• InChI: InChI=1/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/p+1/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=23.3316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.131 g/mol
• logS: -0.13635
• SlogP: -0.6596
• Reactive groups: 1

Topological Properties

• Globularity: 0.215923
• Sterimol/B1: 2.5699
• Sterimol/B2: 2.97442
• Sterimol/B3: 3.01687
• Sterimol/B4: 3.59425
• Sterimol/L: 8.41648

Surface and Volume Properties

• Accessible surface: 254.807
• Positive charged surface: 211.122
• Negative charged surface: 43.6846
• Volume: 92.625
• Hydrophobic surface: 196.197
• Hydrophilic surface: 58.61

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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