OAKWOOD-ZINC04312805

MMsINC code: MMs02553083

• Type: Neutral
• Formula: C₈H₁₆N₂O
• SMILES: O=C(NCC1CCNCC1)C
• InChI: InChI=1/C8H16N2O/c1-7(11)10-6-8-2-4-9-5-3-8/h8-9H,2-6H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=2.11496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.229 g/mol
• logS: -0.16612
• SlogP: 0.1221
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858843
• Sterimol/B1: 2.83664
• Sterimol/B2: 3.18252
• Sterimol/B3: 3.58754
• Sterimol/B4: 4.11726
• Sterimol/L: 12.0526

Surface and Volume Properties

• Accessible surface: 366.948
• Positive charged surface: 291.993
• Negative charged surface: 74.9547
• Volume: 168
• Hydrophobic surface: 289.163
• Hydrophilic surface: 77.785

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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