ACROSORGANICS-ZINC04716358

MMsINC code: MMs00018525

• Type: Ionized
• Formula: C₅H₁₃N₂+
• SMILES: [NH2+]1CCN(CC1)C
• InChI: InChI=1/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=34.4329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.173 g/mol
• logS: 0.62018
• SlogP: -1.5048
• Reactive groups: 0

Topological Properties

• Globularity: 0.174721
• Sterimol/B1: 2.71748
• Sterimol/B2: 2.76356
• Sterimol/B3: 3.58818
• Sterimol/B4: 3.58855
• Sterimol/L: 8.51705

Surface and Volume Properties

• Accessible surface: 284.749
• Positive charged surface: 280.818
• Negative charged surface: 3.93196
• Volume: 117.625
• Hydrophobic surface: 225.808
• Hydrophilic surface: 58.941

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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