NCID-ZINC01637893

MMsINC code: MMs02280637

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH+](CC(C)(C)C)(CC)CC
• InChI: InChI=1/C9H21N/c1-6-10(7-2)8-9(3,4)5/h6-8H2,1-5H3/p+1

Potential Energy
Epot(MMFF94)=22.7104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.05098
• SlogP: 0.9572
• Reactive groups: 0

Topological Properties

• Globularity: 0.260891
• Sterimol/B1: 2.46193
• Sterimol/B2: 2.84622
• Sterimol/B3: 3.791
• Sterimol/B4: 6.45382
• Sterimol/L: 10.129

Surface and Volume Properties

• Accessible surface: 370.592
• Positive charged surface: 288.216
• Negative charged surface: 82.3759
• Volume: 188.375
• Hydrophobic surface: 274.439
• Hydrophilic surface: 96.153

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