NCID-ZINC01748872

MMsINC code: MMs02361575

• Type: Neutral
• Formula: C₉H₂₀N+
• SMILES: [NH+]1(CCC(CC1)CC)CC
• InChI: InChI=1/C9H19N/c1-3-9-5-7-10(4-2)8-6-9/h9H,3-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=9.59466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -1.57584
• SlogP: 0.7112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0985194
• Sterimol/B1: 2.58882
• Sterimol/B2: 2.90003
• Sterimol/B3: 3.10771
• Sterimol/B4: 4.68774
• Sterimol/L: 12.5626

Surface and Volume Properties

• Accessible surface: 372.636
• Positive charged surface: 316.727
• Negative charged surface: 55.9094
• Volume: 177.25
• Hydrophobic surface: 304.911
• Hydrophilic surface: 67.725

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