PUBCHEM-ZINC02000480

MMsINC code: MMs02842787

• Type: Ionized
• Formula: C₈H₂₀N+
• SMILES: [NH2+](C(CCCC)CC)C
• InChI: InChI=1/C8H19N/c1-4-6-7-8(5-2)9-3/h8-9H,4-7H2,1-3H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=5.36545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.42149
• SlogP: 1.1484
• Reactive groups: 0

Topological Properties

• Globularity: 0.11063
• Sterimol/B1: 2.53182
• Sterimol/B2: 3.22367
• Sterimol/B3: 3.5639
• Sterimol/B4: 4.48647
• Sterimol/L: 12.2525

Surface and Volume Properties

• Accessible surface: 370.328
• Positive charged surface: 312.408
• Negative charged surface: 57.9197
• Volume: 170.75
• Hydrophobic surface: 283.126
• Hydrophilic surface: 87.202

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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