NCID-ZINC01582928

MMsINC code: MMs02239891

• Type: Tautomer
• Formula: C₉H₁₇N
• SMILES: N(CC(C)=C=C)(CC)CC
• InChI: InChI=1/C9H17N/c1-5-9(4)8-10(6-2)7-3/h1,6-8H2,2-4H3

Potential Energy
Epot(MMFF94)=17.3526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.242 g/mol
• logS: -0.85643
• SlogP: 2.0594
• Reactive groups: 0

Topological Properties

• Globularity: 0.227194
• Sterimol/B1: 2.46939
• Sterimol/B2: 2.52003
• Sterimol/B3: 4.46482
• Sterimol/B4: 6.07789
• Sterimol/L: 10.0712

Surface and Volume Properties

• Accessible surface: 381.822
• Positive charged surface: 267.827
• Negative charged surface: 113.996
• Volume: 173.875
• Hydrophobic surface: 292.755
• Hydrophilic surface: 89.067

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