ACDBLOCKS-ZINC03732254

MMsINC code: MMs00001443

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=13.6039 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: 0.191649
• Sterimol/B1: 2.93009
• Sterimol/B2: 3.064
• Sterimol/B3: 3.57717
• Sterimol/B4: 3.95324
• Sterimol/L: 10.7358

Surface and Volume Properties

• Accessible surface: 342.564
• Positive charged surface: 285.728
• Negative charged surface: 56.8355
• Volume: 159.25
• Hydrophobic surface: 269.791
• Hydrophilic surface: 72.773

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