FDA-ZINC02036972

MMsINC code: MMs01725793

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=18.761 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: 0.0726898
• Sterimol/B1: 2.46429
• Sterimol/B2: 2.54936
• Sterimol/B3: 3.74509
• Sterimol/B4: 5.53688
• Sterimol/L: 11.9511

Surface and Volume Properties

• Accessible surface: 392.016
• Positive charged surface: 300.737
• Negative charged surface: 91.2792
• Volume: 179.375
• Hydrophobic surface: 343.516
• Hydrophilic surface: 48.5

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