ASINEX-ZINC04993058

MMsINC code: MMs00425261

• Type: Neutral
• Formula: C₈H₁₄N+
• SMILES: [NH2+]1C2CCC1CC=CC2
• InChI: InChI=1/C8H13N/c1-2-4-8-6-5-7(3-1)9-8/h1-2,7-9H,3-6H2/p+1/t7-,8+

Potential Energy
Epot(MMFF94)=29.9065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.207 g/mol
• logS: -0.30397
• SlogP: 0.4308
• Reactive groups: 0

Topological Properties

• Globularity: 0.478731
• Sterimol/B1: 2.54562
• Sterimol/B2: 3.85185
• Sterimol/B3: 3.95752
• Sterimol/B4: 4.02109
• Sterimol/L: 8.67426

Surface and Volume Properties

• Accessible surface: 309.965
• Positive charged surface: 254.424
• Negative charged surface: 55.5411
• Volume: 141.75
• Hydrophobic surface: 247.045
• Hydrophilic surface: 62.92

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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