PUBCHEM-ZINC02035126

MMsINC code: MMs02860873

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

Potential Energy
Epot(MMFF94)=2.66289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.10804
• SlogP: 1.0059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566608
• Sterimol/B1: 2.78962
• Sterimol/B2: 2.9985
• Sterimol/B3: 3.23973
• Sterimol/B4: 3.60455
• Sterimol/L: 13.484

Surface and Volume Properties

• Accessible surface: 390.208
• Positive charged surface: 322.729
• Negative charged surface: 67.4795
• Volume: 170.375
• Hydrophobic surface: 305.017
• Hydrophilic surface: 85.191

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