NCID-ZINC01596961

MMsINC code: MMs02250899

• Type: Tautomer
• Formula: C₈H₁₅N₂+
• SMILES: [NH3+]CC1CCC(CC1)C#N
• InChI: InChI=1/C8H14N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-5,9H2/p+1/t7-,8-

Potential Energy
Epot(MMFF94)=11.8597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.222 g/mol
• logS: -0.42361
• SlogP: 0.558284
• Reactive groups: 0

Topological Properties

• Globularity: 0.123517
• Sterimol/B1: 2.57925
• Sterimol/B2: 2.66776
• Sterimol/B3: 3.18108
• Sterimol/B4: 4.89646
• Sterimol/L: 11.9472

Surface and Volume Properties

• Accessible surface: 345.629
• Positive charged surface: 277.047
• Negative charged surface: 68.5814
• Volume: 158.75
• Hydrophobic surface: 197.55
• Hydrophilic surface: 148.079

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