PUBCHEM-ZINC05138356

MMsINC code: MMs03210349

• Type: Ionized
• Formula: C₉H₁₅N₂+
• SMILES: [NH2+](Cc1ncccc1)C(C)C
• InChI: InChI=1/C9H14N2/c1-8(2)11-7-9-5-3-4-6-10-9/h3-6,8,11H,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=18.3952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -0.65019
• SlogP: 0.8198
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440025
• Sterimol/B1: 2.68871
• Sterimol/B2: 2.83562
• Sterimol/B3: 2.92986
• Sterimol/B4: 5.16388
• Sterimol/L: 11.961

Surface and Volume Properties

• Accessible surface: 380.045
• Positive charged surface: 283.058
• Negative charged surface: 96.987
• Volume: 174
• Hydrophobic surface: 317.241
• Hydrophilic surface: 62.804

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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