NCID-ZINC01730865

MMsINC code: MMs02353726

• Type: Tautomer
• Formula: C₁₁H₂₅N
• SMILES: N(CCC(CCCC)(C)C)(C)C
• InChI: InChI=1/C11H25N/c1-6-7-8-11(2,3)9-10-12(4)5/h6-10H2,1-5H3

Potential Energy
Epot(MMFF94)=37.8758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.328 g/mol
• logS: -3.10873
• SlogP: 3.1545
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836853
• Sterimol/B1: 3.17446
• Sterimol/B2: 3.43966
• Sterimol/B3: 3.58393
• Sterimol/B4: 3.82147
• Sterimol/L: 14.6048

Surface and Volume Properties

• Accessible surface: 435.346
• Positive charged surface: 363.904
• Negative charged surface: 71.4429
• Volume: 216.875
• Hydrophobic surface: 375.978
• Hydrophilic surface: 59.368

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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