NCID-ZINC01730615

MMsINC code: MMs02353498

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH3+]CCC(CC(C)(C)C)C
• InChI: InChI=1/C9H21N/c1-8(5-6-10)7-9(2,3)4/h8H,5-7,10H2,1-4H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=23.3345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.87781
• SlogP: 1.6907
• Reactive groups: 0

Topological Properties

• Globularity: 0.140434
• Sterimol/B1: 2.0072
• Sterimol/B2: 3.13754
• Sterimol/B3: 3.76556
• Sterimol/B4: 5.57153
• Sterimol/L: 11.9655

Surface and Volume Properties

• Accessible surface: 387.521
• Positive charged surface: 320.398
• Negative charged surface: 67.1223
• Volume: 184
• Hydrophobic surface: 245.773
• Hydrophilic surface: 141.748

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