PUBCHEM-ZINC02000483

MMsINC code: MMs02842793

• Type: Ionized
• Formula: C₁₁H₂₆N+
• SMILES: [NH+](C(CCC)CCC)(CC)CC
• InChI: InChI=1/C11H25N/c1-5-9-11(10-6-2)12(7-3)8-4/h11H,5-10H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=15.3071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.336 g/mol
• logS: -2.20686
• SlogP: 1.8799
• Reactive groups: 0

Topological Properties

• Globularity: 0.345796
• Sterimol/B1: 2.54818
• Sterimol/B2: 4.19547
• Sterimol/B3: 4.60661
• Sterimol/B4: 6.77077
• Sterimol/L: 12.3105

Surface and Volume Properties

• Accessible surface: 435.288
• Positive charged surface: 340.264
• Negative charged surface: 95.0233
• Volume: 225.875
• Hydrophobic surface: 341.363
• Hydrophilic surface: 93.925

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