TYGER-ZINC04204033

MMsINC code: MMs03950630

• Type: Ionized
• Formula: C₈H₁₇N₂+
• SMILES: [NH2+]1C2C(CCC1)CN(C2)C
• InChI: InChI=1/C8H16N2/c1-10-5-7-3-2-4-9-8(7)6-10/h7-9H,2-6H2,1H3/p+1/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=32.6088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.238 g/mol
• logS: -0.00853
• SlogP: -0.7262
• Reactive groups: 0

Topological Properties

• Globularity: 0.120522
• Sterimol/B1: 2.80822
• Sterimol/B2: 3.02084
• Sterimol/B3: 3.70375
• Sterimol/B4: 3.95622
• Sterimol/L: 10.3938

Surface and Volume Properties

• Accessible surface: 345.452
• Positive charged surface: 327.247
• Negative charged surface: 18.2048
• Volume: 159.875
• Hydrophobic surface: 299.39
• Hydrophilic surface: 46.062

Pharmacophoric Properties

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