NCID-ZINC01759099

MMsINC code: MMs02366370

• Type: Neutral
• Formula: C₈H₂₁N₃
• SMILES: N(CC(N)(C)C)CC(N)(C)C
• InChI: InChI=1/C8H21N3/c1-7(2,9)5-11-6-8(3,4)10/h11H,5-6,9-10H2,1-4H3

Potential Energy
Epot(MMFF94)=33.1162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: -0.04904
• SlogP: 0.0506
• Reactive groups: 0

Topological Properties

• Globularity: 0.15867
• Sterimol/B1: 2.39957
• Sterimol/B2: 3.10594
• Sterimol/B3: 3.73514
• Sterimol/B4: 4.17016
• Sterimol/L: 12.1478

Surface and Volume Properties

• Accessible surface: 400.512
• Positive charged surface: 308.829
• Negative charged surface: 91.6825
• Volume: 187.5
• Hydrophobic surface: 228.263
• Hydrophilic surface: 172.249

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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