NCID-ZINC01607353

MMsINC code: MMs02259161

• Type: Neutral
• Formula: C₉H₁₈N+
• SMILES: [NH+](CC(C)=C)(CC(C)=C)C
• InChI: InChI=1/C9H17N/c1-8(2)6-10(5)7-9(3)4/h1,3,6-7H2,2,4-5H3/p+1

Potential Energy
Epot(MMFF94)=5.29538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.25 g/mol
• logS: -0.4904
• SlogP: 0.6533
• Reactive groups: 0

Topological Properties

• Globularity: 0.134077
• Sterimol/B1: 2.13213
• Sterimol/B2: 2.9428
• Sterimol/B3: 3.44094
• Sterimol/B4: 5.22874
• Sterimol/L: 11.7562

Surface and Volume Properties

• Accessible surface: 382.394
• Positive charged surface: 274.456
• Negative charged surface: 107.938
• Volume: 180
• Hydrophobic surface: 287.443
• Hydrophilic surface: 94.951

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