PUBCHEM-ZINC02042499

MMsINC code: MMs02863586

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(CCCCCC)C)C
• InChI: InChI=1/C9H21N/c1-4-5-6-7-8-9(2)10-3/h9-10H,4-8H2,1-3H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=2.72135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -2.27455
• SlogP: 2.5647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502292
• Sterimol/B1: 2.64363
• Sterimol/B2: 2.8372
• Sterimol/B3: 3.54278
• Sterimol/B4: 4.25328
• Sterimol/L: 13.4454

Surface and Volume Properties

• Accessible surface: 407.095
• Positive charged surface: 338.175
• Negative charged surface: 68.9199
• Volume: 184.75
• Hydrophobic surface: 347.402
• Hydrophilic surface: 59.693

Pharmacophoric Properties

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