NCID-ZINC01692504

MMsINC code: MMs02324197

• Type: Neutral
• Formula: C₉H₁₄N₂O
• SMILES: OCCCNCc1cccnc1
• InChI: InChI=1/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2

Potential Energy
Epot(MMFF94)=19.6517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.224 g/mol
• logS: 0.13353
• SlogP: 0.82
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656882
• Sterimol/B1: 2.40922
• Sterimol/B2: 2.72723
• Sterimol/B3: 3.45011
• Sterimol/B4: 4.79281
• Sterimol/L: 14.3098

Surface and Volume Properties

• Accessible surface: 401.423
• Positive charged surface: 320.11
• Negative charged surface: 81.3134
• Volume: 178
• Hydrophobic surface: 310.633
• Hydrophilic surface: 90.79

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