NCID-ZINC01606856

MMsINC code: MMs02258725

• Type: Neutral
• Formula: C₆H₁₄N₂
• SMILES: N(C)C1CCC1NC
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6(5)8-2/h5-8H,3-4H2,1-2H3/t5-,6+

Potential Energy
Epot(MMFF94)=37.5148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: 0.3232
• SlogP: -0.0438
• Reactive groups: 0

Topological Properties

• Globularity: 0.176401
• Sterimol/B1: 2.34874
• Sterimol/B2: 2.93418
• Sterimol/B3: 3.17158
• Sterimol/B4: 4.81783
• Sterimol/L: 9.64616

Surface and Volume Properties

• Accessible surface: 323.499
• Positive charged surface: 194.848
• Negative charged surface: 8.04925
• Volume: 135.375
• Hydrophobic surface: 287.648
• Hydrophilic surface: 35.851

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