PUBCHEM-ZINC05924827

MMsINC code: MMs03445814

• Type: Ionized
• Formula: C₈H₂₀N+
• SMILES: [NH2+](C(CC(CC)C)C)C
• InChI: InChI=1/C8H19N/c1-5-7(2)6-8(3)9-4/h7-9H,5-6H2,1-4H3/p+1/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=11.2774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.73494
• SlogP: 1.0043
• Reactive groups: 0

Topological Properties

• Globularity: 0.169299
• Sterimol/B1: 2.27777
• Sterimol/B2: 2.74515
• Sterimol/B3: 3.38858
• Sterimol/B4: 4.96236
• Sterimol/L: 10.4773

Surface and Volume Properties

• Accessible surface: 364.061
• Positive charged surface: 303.491
• Negative charged surface: 60.57
• Volume: 171.5
• Hydrophobic surface: 265.097
• Hydrophilic surface: 98.964

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