OAKWOOD-ZINC04290666

MMsINC code: MMs02551250

• Type: Neutral
• Formula: C₆H₁₆N₂
• SMILES: N(C(C)C)CCNC
• InChI: InChI=1/C6H16N2/c1-6(2)8-5-4-7-3/h6-8H,4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=5.46115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.22116
• SlogP: 0.2038
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657804
• Sterimol/B1: 2.43955
• Sterimol/B2: 2.8792
• Sterimol/B3: 2.95901
• Sterimol/B4: 4.62271
• Sterimol/L: 11.9469

Surface and Volume Properties

• Accessible surface: 350.726
• Positive charged surface: 298.44
• Negative charged surface: 52.2863
• Volume: 143.875
• Hydrophobic surface: 267.37
• Hydrophilic surface: 83.356

Pharmacophoric Properties

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