PUBCHEM-ZINC02169075

MMsINC code: MMs02879644

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(CCCCC)CCCC
• InChI: InChI=1/C9H21N/c1-3-5-7-9-10-8-6-4-2/h10H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=-7.51314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -1.9611
• SlogP: 2.5663
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320033
• Sterimol/B1: 2.44601
• Sterimol/B2: 2.49892
• Sterimol/B3: 2.50609
• Sterimol/B4: 3.02126
• Sterimol/L: 15.8877

Surface and Volume Properties

• Accessible surface: 421.717
• Positive charged surface: 348.933
• Negative charged surface: 72.7831
• Volume: 185.25
• Hydrophobic surface: 356.7
• Hydrophilic surface: 65.017

Pharmacophoric Properties

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