NCID-ZINC01666121

MMsINC code: MMs02302280

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH+]1(CCCCCC1)C
• InChI: InChI=1/C7H15N/c1-8-6-4-2-3-5-7-8/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.41996
• SlogP: 0.0751
• Reactive groups: 0

Topological Properties

• Globularity: 0.205725
• Sterimol/B1: 2.89667
• Sterimol/B2: 3.04311
• Sterimol/B3: 3.92465
• Sterimol/B4: 4.17859
• Sterimol/L: 8.93159

Surface and Volume Properties

• Accessible surface: 309.106
• Positive charged surface: 282.208
• Negative charged surface: 26.898
• Volume: 140.875
• Hydrophobic surface: 266.941
• Hydrophilic surface: 42.165

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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