PUBCHEM-ZINC02000479

MMsINC code: MMs02842785

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=5.36468 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: 0.110681
• Sterimol/B1: 2.53138
• Sterimol/B2: 3.22472
• Sterimol/B3: 3.56252
• Sterimol/B4: 4.48744
• Sterimol/L: 12.2528

Surface and Volume Properties

• Accessible surface: 371.04
• Positive charged surface: 315.249
• Negative charged surface: 55.7909
• Volume: 170.875
• Hydrophobic surface: 284.172
• Hydrophilic surface: 86.868

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