ACROSORGANICS-ZINC01655631

MMsINC code: MMs00010307

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH2+](CCC)CC[NH3+]
• InChI: InChI=1/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=37.4069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.47096
• SlogP: -1.7983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605084
• Sterimol/B1: 2.24486
• Sterimol/B2: 2.37779
• Sterimol/B3: 2.38683
• Sterimol/B4: 2.92879
• Sterimol/L: 12.0014

Surface and Volume Properties

• Accessible surface: 334.861
• Positive charged surface: 307.332
• Negative charged surface: 27.5291
• Volume: 132.625
• Hydrophobic surface: 197.007
• Hydrophilic surface: 137.854

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