NCID-ZINC01657806

MMsINC code: MMs02295876

• Type: Neutral
• Formula: C₁₀H₂₂N₄
• SMILES: N12CCN(CCNCC1)CCNCC2
• InChI: InChI=1/C10H22N4/c1-5-13-7-3-12-4-8-14(10-9-13)6-2-11-1/h11-12H,1-10H2

Potential Energy
Epot(MMFF94)=209.354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.314 g/mol
• logS: 0.78212
• SlogP: -1.2032
• Reactive groups: 0

Topological Properties

• Globularity: 0.636814
• Sterimol/B1: 2.42485
• Sterimol/B2: 3.17544
• Sterimol/B3: 4.50859
• Sterimol/B4: 6.10549
• Sterimol/L: 9.69807

Surface and Volume Properties

• Accessible surface: 369.795
• Positive charged surface: 359.072
• Negative charged surface: 10.7233
• Volume: 205.75
• Hydrophobic surface: 323.891
• Hydrophilic surface: 45.904

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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