PUBCHEM-ZINC02015780

MMsINC code: MMs02852068

• Type: Ionized
• Formula: C₈H₂₀N+
• SMILES: [NH2+](C(C)(C)C)C(C)(C)C
• InChI: InChI=1/C8H19N/c1-7(2,3)9-8(4,5)6/h9H,1-6H3/p+1

Potential Energy
Epot(MMFF94)=30.9042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.29635
• SlogP: 1.1468
• Reactive groups: 0

Topological Properties

• Globularity: 0.383515
• Sterimol/B1: 2.25511
• Sterimol/B2: 2.92497
• Sterimol/B3: 3.94587
• Sterimol/B4: 5.04902
• Sterimol/L: 9.7684

Surface and Volume Properties

• Accessible surface: 344.609
• Positive charged surface: 258.264
• Negative charged surface: 86.3443
• Volume: 168.125
• Hydrophobic surface: 246.248
• Hydrophilic surface: 98.361

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