NCID-ZINC01681463

MMsINC code: MMs02315373

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH3+]C(CC(C)C)CC(C)C
• InChI: InChI=1/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=11.6199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.37635
• SlogP: 1.6891
• Reactive groups: 0

Topological Properties

• Globularity: 0.2073
• Sterimol/B1: 2.30473
• Sterimol/B2: 2.41429
• Sterimol/B3: 4.80975
• Sterimol/B4: 5.35483
• Sterimol/L: 11.4315

Surface and Volume Properties

• Accessible surface: 387.581
• Positive charged surface: 311.247
• Negative charged surface: 76.3336
• Volume: 186.625
• Hydrophobic surface: 259.853
• Hydrophilic surface: 127.728

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