NCID-ZINC05045602

MMsINC code: MMs02431202

• Type: Neutral
• Formula: C₅H₁₄N₂
• SMILES: N(CC(N)C)(C)C
• InChI: InChI=1/C5H14N2/c1-5(6)4-7(2)3/h5H,4,6H2,1-3H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=18.9314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.493
• SlogP: -0.1048
• Reactive groups: 0

Topological Properties

• Globularity: 0.238987
• Sterimol/B1: 2.56698
• Sterimol/B2: 3.12882
• Sterimol/B3: 3.73211
• Sterimol/B4: 3.99452
• Sterimol/L: 9.51264

Surface and Volume Properties

• Accessible surface: 303.338
• Positive charged surface: 266.964
• Negative charged surface: 36.3735
• Volume: 126
• Hydrophobic surface: 229.96
• Hydrophilic surface: 73.378

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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