FDA-ZINC01683250

MMsINC code: MMs01725667

• Type: Tautomer
• Formula: C₉H₁₉N
• SMILES: N(C(CCC=C(C)C)C)C
• InChI: InChI=1/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/t9-/m1/s1

Potential Energy
Epot(MMFF94)=16.4256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.258 g/mol
• logS: -1.55231
• SlogP: 2.3407
• Reactive groups: 0

Topological Properties

• Globularity: 0.109295
• Sterimol/B1: 2.23686
• Sterimol/B2: 2.41889
• Sterimol/B3: 3.78927
• Sterimol/B4: 5.03821
• Sterimol/L: 12.1855

Surface and Volume Properties

• Accessible surface: 393.996
• Positive charged surface: 307.332
• Negative charged surface: 86.6645
• Volume: 180.875
• Hydrophobic surface: 341.165
• Hydrophilic surface: 52.831

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1