ASINEX-ZINC02509944

MMsINC code: MMs00274139

• Type: Neutral
• Formula: C₇H₁₂N+
• SMILES: [NH2+](CC=C)CC#CC
• InChI: InChI=1/C7H11N/c1-3-5-7-8-6-4-2/h4,8H,2,6-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-9.48891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.18 g/mol
• logS: -1.07837
• SlogP: -0.240892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654343
• Sterimol/B1: 2.55198
• Sterimol/B2: 2.89511
• Sterimol/B3: 3.02297
• Sterimol/B4: 4.13416
• Sterimol/L: 12.3818

Surface and Volume Properties

• Accessible surface: 351.063
• Positive charged surface: 234.941
• Negative charged surface: 116.122
• Volume: 140.25
• Hydrophobic surface: 218.701
• Hydrophilic surface: 132.362

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