NCID-ZINC01717647

MMsINC code: MMs02343052

• Type: Neutral
• Formula: C₉H₂₀N₂
• SMILES: N(CC1CCCN(C1)C)(C)C
• InChI: InChI=1/C9H20N2/c1-10(2)7-9-5-4-6-11(3)8-9/h9H,4-8H2,1-3H3/t9-/m1/s1

Potential Energy
Epot(MMFF94)=18.7346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.273 g/mol
• logS: -0.01503
• SlogP: 0.8898
• Reactive groups: 0

Topological Properties

• Globularity: 0.144458
• Sterimol/B1: 2.4624
• Sterimol/B2: 3.36762
• Sterimol/B3: 3.52685
• Sterimol/B4: 5.67596
• Sterimol/L: 11.837

Surface and Volume Properties

• Accessible surface: 386.362
• Positive charged surface: 369.648
• Negative charged surface: 16.7143
• Volume: 184.75
• Hydrophobic surface: 383.155
• Hydrophilic surface: 3.2070000000001

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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