PUBCHEM-ZINC02038920

MMsINC code: MMs02862513

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH2+](C(CC)(C)C)C(C)(C)C
• InChI: InChI=1/C9H21N/c1-7-9(5,6)10-8(2,3)4/h10H,7H2,1-6H3/p+1

Potential Energy
Epot(MMFF94)=33.3236 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.49812
• SlogP: 1.5369
• Reactive groups: 0

Topological Properties

• Globularity: 0.274383
• Sterimol/B1: 3.23858
• Sterimol/B2: 3.2498
• Sterimol/B3: 3.92623
• Sterimol/B4: 4.11413
• Sterimol/L: 10.8901

Surface and Volume Properties

• Accessible surface: 368.201
• Positive charged surface: 275.603
• Negative charged surface: 92.5987
• Volume: 187.75
• Hydrophobic surface: 267.104
• Hydrophilic surface: 101.097

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