OAKWOOD-ZINC04716573

MMsINC code: MMs02553467

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: N1CC(N(C)C)CCC1
• InChI: InChI=1/C7H16N2/c1-9(2)7-4-3-5-8-6-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=29.1984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: 0.19225
• SlogP: 0.3
• Reactive groups: 0

Topological Properties

• Globularity: 0.231771
• Sterimol/B1: 2.50671
• Sterimol/B2: 2.6935
• Sterimol/B3: 3.61263
• Sterimol/B4: 4.2516
• Sterimol/L: 9.98037

Surface and Volume Properties

• Accessible surface: 321.88
• Positive charged surface: 294.864
• Negative charged surface: 27.0163
• Volume: 148
• Hydrophobic surface: 289.765
• Hydrophilic surface: 32.115

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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