NCID-ZINC01728331

MMsINC code: MMs02351731

• Type: Ionized
• Formula: C₄H₁₁N₂+
• SMILES: [NH+]1(CC1)CCN
• InChI: InChI=1/C4H10N2/c5-1-2-6-3-4-6/h1-5H2/p+1

Potential Energy
Epot(MMFF94)=32.7844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.146 g/mol
• logS: 0.69576
• SlogP: -2.1564
• Reactive groups: 1

Topological Properties

• Globularity: 0.135625
• Sterimol/B1: 2.48905
• Sterimol/B2: 2.76782
• Sterimol/B3: 2.82044
• Sterimol/B4: 3.70543
• Sterimol/L: 9.25262

Surface and Volume Properties

• Accessible surface: 279.827
• Positive charged surface: 264.578
• Negative charged surface: 15.2498
• Volume: 104.875
• Hydrophobic surface: 188.66
• Hydrophilic surface: 91.167

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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