APOLLO-ZINC02540620

MMsINC code: MMs00053084

• Type: Neutral
• Formula: C₇H₁₄N₂O
• SMILES: O=C(N1CCNCC1)CC
• InChI: InChI=1/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3

Potential Energy
Epot(MMFF94)=29.2747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.202 g/mol
• logS: 0.21797
• SlogP: -0.1718
• Reactive groups: 0

Topological Properties

• Globularity: 0.112928
• Sterimol/B1: 2.8272
• Sterimol/B2: 3.22447
• Sterimol/B3: 3.59364
• Sterimol/B4: 4.06365
• Sterimol/L: 10.6016

Surface and Volume Properties

• Accessible surface: 336.535
• Positive charged surface: 279.871
• Negative charged surface: 56.6637
• Volume: 151.25
• Hydrophobic surface: 256.755
• Hydrophilic surface: 79.78

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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