OAKWOOD-ZINC04290661

MMsINC code: MMs02551241

• Type: Neutral
• Formula: C₉H₂₂N₂
• SMILES: N(CCCCCC)CCNC
• InChI: InChI=1/C9H22N2/c1-3-4-5-6-7-11-9-8-10-2/h10-11H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=2.57907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -1.19906
• SlogP: 1.3757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0265134
• Sterimol/B1: 2.25021
• Sterimol/B2: 2.46479
• Sterimol/B3: 2.66835
• Sterimol/B4: 3.22074
• Sterimol/L: 17.0633

Surface and Volume Properties

• Accessible surface: 450.829
• Positive charged surface: 398.371
• Negative charged surface: 52.4578
• Volume: 200
• Hydrophobic surface: 381.785
• Hydrophilic surface: 69.044

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