PUBCHEM-ZINC03733541

MMsINC code: MMs03062344

• Type: Ionized
• Formula: C₈H₁₈N+
• SMILES: [NH2+]1CCC(C)C1CCC
• InChI: InChI=1/C8H17N/c1-3-4-8-7(2)5-6-9-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=12.8959 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: 0.16014
• Sterimol/B1: 2.76158
• Sterimol/B2: 3.66741
• Sterimol/B3: 3.9441
• Sterimol/B4: 3.99386
• Sterimol/L: 10.6173

Surface and Volume Properties

• Accessible surface: 348.581
• Positive charged surface: 296.45
• Negative charged surface: 52.1306
• Volume: 158.875
• Hydrophobic surface: 268.895
• Hydrophilic surface: 79.686

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