NCID-ZINC01675688

MMsINC code: MMs02310999

• Type: Neutral
• Formula: C₉H₂₀N₂
• SMILES: N1CCNCC1CCCCC
• InChI: InChI=1/C9H20N2/c1-2-3-4-5-9-8-10-6-7-11-9/h9-11H,2-8H2,1H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=28.4721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.273 g/mol
• logS: -1.3479
• SlogP: 1.1281
• Reactive groups: 0

Topological Properties

• Globularity: 0.065543
• Sterimol/B1: 2.6931
• Sterimol/B2: 3.04733
• Sterimol/B3: 3.72759
• Sterimol/B4: 3.92819
• Sterimol/L: 13.6919

Surface and Volume Properties

• Accessible surface: 394.912
• Positive charged surface: 344.134
• Negative charged surface: 50.7785
• Volume: 185.5
• Hydrophobic surface: 328.585
• Hydrophilic surface: 66.327

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1