PUBCHEM-ZINC05159849

MMsINC code: MMs03215615

• Type: Neutral
• Formula: C₉H₂₁N₃O
• SMILES: O=C(N(CCCCN)CCCN)C
• InChI: InChI=1/C9H21N3O/c1-9(13)12(8-4-6-11)7-3-2-5-10/h2-8,10-11H2,1H3

Potential Energy
Epot(MMFF94)=4.38682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.287 g/mol
• logS: 0.34749
• SlogP: -0.0774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703453
• Sterimol/B1: 2.54443
• Sterimol/B2: 2.64405
• Sterimol/B3: 3.5254
• Sterimol/B4: 6.55565
• Sterimol/L: 14.198

Surface and Volume Properties

• Accessible surface: 448.909
• Positive charged surface: 357.624
• Negative charged surface: 91.2852
• Volume: 208.75
• Hydrophobic surface: 279.798
• Hydrophilic surface: 169.111

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