ASINEX-ZINC00259169

MMsINC code: MMs00101433

• Type: Ionized
• Formula: C₈H₁₇N₂+
• SMILES: [NH+]12C(CCCC1)CNCC2
• InChI: InChI=1/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=37.1096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.238 g/mol
• logS: -0.13397
• SlogP: -0.973
• Reactive groups: 0

Topological Properties

• Globularity: 0.148426
• Sterimol/B1: 2.78929
• Sterimol/B2: 3.11995
• Sterimol/B3: 3.28386
• Sterimol/B4: 4.61307
• Sterimol/L: 9.7869

Surface and Volume Properties

• Accessible surface: 336.815
• Positive charged surface: 308.508
• Negative charged surface: 28.3068
• Volume: 159.5
• Hydrophobic surface: 283.608
• Hydrophilic surface: 53.207

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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