PUBCHEM-ZINC02020239

MMsINC code: MMs02855667

• Type: Neutral
• Formula: C₇H₁₄N₂
• SMILES: NC(CCC(N)C)C#C
• InChI: InChI=1/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-0.22446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.203 g/mol
• logS: -0.62266
• SlogP: 0.074308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964276
• Sterimol/B1: 2.91233
• Sterimol/B2: 3.13824
• Sterimol/B3: 3.33833
• Sterimol/B4: 4.15518
• Sterimol/L: 11.8872

Surface and Volume Properties

• Accessible surface: 352.123
• Positive charged surface: 224.823
• Negative charged surface: 127.3
• Volume: 148.5
• Hydrophobic surface: 213.162
• Hydrophilic surface: 138.961

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