ACROSORGANICS-ZINC01666988

MMsINC code: MMs00010449

• Type: Neutral
• Formula: C₆H₁₄N₂
• SMILES: N1CC(NCC1C)C
• InChI: InChI=1/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+

Potential Energy
Epot(MMFF94)=25.6165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: 0.07232
• SlogP: -0.0438
• Reactive groups: 0

Topological Properties

• Globularity: 0.112596
• Sterimol/B1: 2.81377
• Sterimol/B2: 2.98757
• Sterimol/B3: 3.45345
• Sterimol/B4: 3.5954
• Sterimol/L: 9.70899

Surface and Volume Properties

• Accessible surface: 313.17
• Positive charged surface: 260.294
• Negative charged surface: 52.8755
• Volume: 133
• Hydrophobic surface: 220.897
• Hydrophilic surface: 92.273

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1