NCID-ZINC01634094

MMsINC code: MMs02278147

• Type: Tautomer
• Formula: C₇H₁₄N₂
• SMILES: N(CCCC)(CC#N)C
• InChI: InChI=1/C7H14N2/c1-3-4-6-9(2)7-5-8/h3-4,6-7H2,1-2H3

Potential Energy
Epot(MMFF94)=19.906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.203 g/mol
• logS: -0.91
• SlogP: 1.24188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893605
• Sterimol/B1: 2.90546
• Sterimol/B2: 3.168
• Sterimol/B3: 3.21674
• Sterimol/B4: 3.56982
• Sterimol/L: 12.5257

Surface and Volume Properties

• Accessible surface: 348.014
• Positive charged surface: 267.556
• Negative charged surface: 80.4586
• Volume: 151.25
• Hydrophobic surface: 238.32
• Hydrophilic surface: 109.694

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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