NCID-ZINC04962010

MMsINC code: MMs02418655

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=19.6446 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: 0.161787
• Sterimol/B1: 2.2946
• Sterimol/B2: 3.37879
• Sterimol/B3: 3.42008
• Sterimol/B4: 6.2541
• Sterimol/L: 10.9073

Surface and Volume Properties

• Accessible surface: 384.37
• Positive charged surface: 367.444
• Negative charged surface: 16.9262
• Volume: 186.5
• Hydrophobic surface: 381.792
• Hydrophilic surface: 2.578

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