NCID-ZINC01600947

MMsINC code: MMs02254034

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: O=C(NCCCN(C)C)C
• InChI: InChI=1/C7H16N2O/c1-7(10)8-5-4-6-9(2)3/h4-6H2,1-3H3,(H,8,10)

Potential Energy
Epot(MMFF94)=8.45646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: 0.12987
• SlogP: 0.0742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484285
• Sterimol/B1: 2.7319
• Sterimol/B2: 2.9717
• Sterimol/B3: 3.14331
• Sterimol/B4: 3.55363
• Sterimol/L: 13.2547

Surface and Volume Properties

• Accessible surface: 375.53
• Positive charged surface: 314.83
• Negative charged surface: 60.7004
• Volume: 163
• Hydrophobic surface: 316.661
• Hydrophilic surface: 58.869

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