ACROSORGANICS-ZINC02141055

MMsINC code: MMs00012918

• Type: Neutral
• Formula: C₅H₁₁N₂+
• SMILES: [NH2+]=C1NCCCC1
• InChI: InChI=1/C5H10N2/c6-5-3-1-2-4-7-5/h1-4H2,(H2,6,7)/p+1

Potential Energy
Epot(MMFF94)=-5.18039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.157 g/mol
• logS: -0.37378
• SlogP: -1.0825
• Reactive groups: 0

Topological Properties

• Globularity: 0.150813
• Sterimol/B1: 2.44016
• Sterimol/B2: 2.57426
• Sterimol/B3: 3.25081
• Sterimol/B4: 4.77326
• Sterimol/L: 8.54094

Surface and Volume Properties

• Accessible surface: 280.568
• Positive charged surface: 247.444
• Negative charged surface: 33.1231
• Volume: 111.625
• Hydrophobic surface: 173.553
• Hydrophilic surface: 107.015

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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