ACDBLOCKS-ZINC03732255

MMsINC code: MMs00001445

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH2+]1CCCC1C(CC)C
• InChI: InChI=1/C8H17N/c1-3-7(2)8-5-4-6-9-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=12.9533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.13144
• SlogP: 0.7583
• Reactive groups: 0

Topological Properties

• Globularity: 0.119563
• Sterimol/B1: 2.54519
• Sterimol/B2: 2.60154
• Sterimol/B3: 3.18995
• Sterimol/B4: 4.69066
• Sterimol/L: 10.5213

Surface and Volume Properties

• Accessible surface: 346.783
• Positive charged surface: 291.056
• Negative charged surface: 55.7268
• Volume: 158.5
• Hydrophobic surface: 267.754
• Hydrophilic surface: 79.029

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1