CHEMDIV-ZINC06811567

MMsINC code: MMs01039257

• Type: Tautomer
• Formula: C₈H₁₈N₂+2
• SMILES: [NH2+]1CCC([NH2+]C2CC2)CC1
• InChI: InChI=1/C8H16N2/c1-2-7(1)10-8-3-5-9-6-4-8/h7-10H,1-6H2/p+2

Potential Energy
Epot(MMFF94)=21.0992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.1804
• SlogP: -1.562
• Reactive groups: 0

Topological Properties

• Globularity: 0.10973
• Sterimol/B1: 2.48132
• Sterimol/B2: 2.94321
• Sterimol/B3: 3.36846
• Sterimol/B4: 4.82165
• Sterimol/L: 11.1346

Surface and Volume Properties

• Accessible surface: 355.65
• Positive charged surface: 312.309
• Negative charged surface: 43.3405
• Volume: 166.875
• Hydrophobic surface: 239.499
• Hydrophilic surface: 116.151

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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