PUBCHEM-ZINC05511739

MMsINC code: MMs03292362

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

Potential Energy
Epot(MMFF94)=-2.32588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.93671
• SlogP: 1.5401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0327116
• Sterimol/B1: 2.37551
• Sterimol/B2: 2.38075
• Sterimol/B3: 2.38378
• Sterimol/B4: 3.01582
• Sterimol/L: 15.9683

Surface and Volume Properties

• Accessible surface: 425.576
• Positive charged surface: 361.165
• Negative charged surface: 64.4111
• Volume: 189.125
• Hydrophobic surface: 348.276
• Hydrophilic surface: 77.3

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