ACROSORGANICS-ZINC00025103

MMsINC code: MMs00002798

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH+]1(CCCC1)CCN
• InChI: InChI=1/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2/p+1

Potential Energy
Epot(MMFF94)=20.9559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.29222
• SlogP: -1.3762
• Reactive groups: 0

Topological Properties

• Globularity: 0.115807
• Sterimol/B1: 2.28732
• Sterimol/B2: 2.58102
• Sterimol/B3: 3.13878
• Sterimol/B4: 4.49888
• Sterimol/L: 10.4636

Surface and Volume Properties

• Accessible surface: 325.213
• Positive charged surface: 289.531
• Negative charged surface: 35.6822
• Volume: 135.5
• Hydrophobic surface: 227.128
• Hydrophilic surface: 98.085

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