ASINEX-ZINC04384256

MMsINC code: MMs00328856

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH2+](CC1CC[NH+](C1)C)C
• InChI: InChI=1/C7H16N2/c1-8-5-7-3-4-9(2)6-7/h7-8H,3-6H2,1-2H3/p+2/t7-/m0/s1

Potential Energy
Epot(MMFF94)=31.2258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.36647
• SlogP: -2.2858
• Reactive groups: 0

Topological Properties

• Globularity: 0.104525
• Sterimol/B1: 2.74189
• Sterimol/B2: 3.07264
• Sterimol/B3: 3.31724
• Sterimol/B4: 4.40407
• Sterimol/L: 11.541

Surface and Volume Properties

• Accessible surface: 352.665
• Positive charged surface: 346.45
• Negative charged surface: 6.21481
• Volume: 157.75
• Hydrophobic surface: 247.168
• Hydrophilic surface: 105.497

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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