ALFAAESAR-ZINC01655624

MMsINC code: MMs00021623

• Type: Neutral
• Formula: C₈H₂₁N₃
• SMILES: N(CCNCCN)(CC)CC
• InChI: InChI=1/C8H21N3/c1-3-11(4-2)8-7-10-6-5-9/h10H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=22.2387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: 0.39885
• SlogP: -0.1235
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615385
• Sterimol/B1: 2.14054
• Sterimol/B2: 2.54745
• Sterimol/B3: 3.58166
• Sterimol/B4: 6.64141
• Sterimol/L: 13.2654

Surface and Volume Properties

• Accessible surface: 424.856
• Positive charged surface: 361.107
• Negative charged surface: 63.7487
• Volume: 190.125
• Hydrophobic surface: 293.839
• Hydrophilic surface: 131.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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