NCID-ZINC01605538

MMsINC code: MMs02257739

• Type: Neutral
• Formula: C₁₀H₂₂N₂O
• SMILES: O=CCNCCCCN(CC)CC
• InChI: InChI=1/C10H22N2O/c1-3-12(4-2)9-6-5-7-11-8-10-13/h10-11H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=23.6558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.299 g/mol
• logS: -0.34588
• SlogP: 0.8969
• Reactive groups: 1

Topological Properties

• Globularity: 0.0544559
• Sterimol/B1: 2.15112
• Sterimol/B2: 2.54571
• Sterimol/B3: 3.64347
• Sterimol/B4: 6.63101
• Sterimol/L: 14.9765

Surface and Volume Properties

• Accessible surface: 462.612
• Positive charged surface: 368.778
• Negative charged surface: 93.8341
• Volume: 215.625
• Hydrophobic surface: 331.93
• Hydrophilic surface: 130.682

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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