CHEMBLOCK-ZINC04783822

MMsINC code: MMs00579503

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

Potential Energy
Epot(MMFF94)=11.7583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.211 g/mol
• logS: -0.12687
• SlogP: -0.175216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819195
• Sterimol/B1: 2.39678
• Sterimol/B2: 2.71817
• Sterimol/B3: 3.02461
• Sterimol/B4: 4.54677
• Sterimol/L: 12.6994

Surface and Volume Properties

• Accessible surface: 364.72
• Positive charged surface: 308.279
• Negative charged surface: 56.4405
• Volume: 154.75
• Hydrophobic surface: 223.317
• Hydrophilic surface: 141.403

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