ACROSORGANICS-ZINC01672490

MMsINC code: MMs00010532

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH+]1(CCN(CC1)C)C
• InChI: InChI=1/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=39.8311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.48923
• SlogP: -1.5535
• Reactive groups: 0

Topological Properties

• Globularity: 0.123689
• Sterimol/B1: 2.71108
• Sterimol/B2: 2.76695
• Sterimol/B3: 3.59255
• Sterimol/B4: 3.59377
• Sterimol/L: 9.68097

Surface and Volume Properties

• Accessible surface: 312.099
• Positive charged surface: 308.458
• Negative charged surface: 3.64173
• Volume: 137
• Hydrophobic surface: 261.71
• Hydrophilic surface: 50.389

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