NCID-ZINC01634094

MMsINC code: MMs02278146

• Type: Neutral
• Formula: C₇H₁₅N₂+
• SMILES: [NH+](CCCC)(CC#N)C
• InChI: InChI=1/C7H14N2/c1-3-4-6-9(2)7-5-8/h3-4,6-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=16.4174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.211 g/mol
• logS: -0.88561
• SlogP: -0.175216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0999515
• Sterimol/B1: 2.92675
• Sterimol/B2: 3.31093
• Sterimol/B3: 3.42179
• Sterimol/B4: 3.54493
• Sterimol/L: 12.6512

Surface and Volume Properties

• Accessible surface: 355.797
• Positive charged surface: 278.691
• Negative charged surface: 77.1061
• Volume: 156.5
• Hydrophobic surface: 218.544
• Hydrophilic surface: 137.253

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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