ENAMINE-ZINC04205628

MMsINC code: MMs01533795

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH2+](C)C1CCC(CC1)C
• InChI: InChI=1/C8H17N/c1-7-3-5-8(9-2)6-4-7/h7-9H,3-6H2,1-2H3/p+1/t7-,8+

Potential Energy
Epot(MMFF94)=11.5215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.31945
• SlogP: 0.7583
• Reactive groups: 0

Topological Properties

• Globularity: 0.198981
• Sterimol/B1: 2.236
• Sterimol/B2: 3.50664
• Sterimol/B3: 4.08481
• Sterimol/B4: 4.29514
• Sterimol/L: 10.4849

Surface and Volume Properties

• Accessible surface: 339.723
• Positive charged surface: 299.72
• Negative charged surface: 40.0033
• Volume: 157.75
• Hydrophobic surface: 266.81
• Hydrophilic surface: 72.913

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