IFLAB-ZINC01743172

MMsINC code: MMs01985334

• Type: Neutral
• Formula: C₉H₁₅N₂+
• SMILES: [NH+](Cc1ccc(N)cc1)(C)C
• InChI: InChI=1/C9H14N2/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7,10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=29.3953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -0.95282
• SlogP: 0.1797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990295
• Sterimol/B1: 2.91807
• Sterimol/B2: 3.16707
• Sterimol/B3: 3.5716
• Sterimol/B4: 4.02716
• Sterimol/L: 11.9102

Surface and Volume Properties

• Accessible surface: 372.74
• Positive charged surface: 304.162
• Negative charged surface: 68.5784
• Volume: 173.375
• Hydrophobic surface: 254.671
• Hydrophilic surface: 118.069

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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