PUBCHEM-ZINC02146751

MMsINC code: MMs02876720

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH2+](CCCC)CCC
• InChI: InChI=1/C7H17N/c1-3-5-7-8-6-4-2/h8H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-1.95442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -0.90627
• SlogP: 0.7599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490874
• Sterimol/B1: 2.37976
• Sterimol/B2: 2.38469
• Sterimol/B3: 2.39923
• Sterimol/B4: 2.99596
• Sterimol/L: 13.4408

Surface and Volume Properties

• Accessible surface: 367.581
• Positive charged surface: 308.712
• Negative charged surface: 58.8692
• Volume: 150.875
• Hydrophobic surface: 291.75
• Hydrophilic surface: 75.831

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