PUBCHEM-ZINC02000687

MMsINC code: MMs02842973

• Type: Ionized
• Formula: C₈H₂₀N+
• SMILES: [NH2+](C(CCC(C)C)C)C
• InChI: InChI=1/C8H19N/c1-7(2)5-6-8(3)9-4/h7-9H,5-6H2,1-4H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=10.4179 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: 0.0839739
• Sterimol/B1: 2.69364
• Sterimol/B2: 2.86142
• Sterimol/B3: 3.08273
• Sterimol/B4: 4.90747
• Sterimol/L: 11.3874

Surface and Volume Properties

• Accessible surface: 375.39
• Positive charged surface: 316.477
• Negative charged surface: 58.9131
• Volume: 169.5
• Hydrophobic surface: 272.82
• Hydrophilic surface: 102.57

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