IBS-ZINC02292293

MMsINC code: MMs01825361

• Type: Neutral
• Formula: C₉H₂₀N₂O
• SMILES: O=C(NCCCCCCN)CC
• InChI: InChI=1/C9H20N2O/c1-2-9(12)11-8-6-4-3-5-7-10/h2-8,10H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=-3.7841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.272 g/mol
• logS: -0.47068
• SlogP: 1.0317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241353
• Sterimol/B1: 2.45836
• Sterimol/B2: 2.51222
• Sterimol/B3: 2.91086
• Sterimol/B4: 3.06507
• Sterimol/L: 16.8683

Surface and Volume Properties

• Accessible surface: 443.696
• Positive charged surface: 361.817
• Negative charged surface: 81.8784
• Volume: 197.75
• Hydrophobic surface: 305.719
• Hydrophilic surface: 137.977

Pharmacophoric Properties

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