PUBCHEM-ZINC02568180

MMsINC code: MMs02902283

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: O=C(NC)C(N)C(C)(C)C
• InChI: InChI=1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=42.3437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: -0.38699
• SlogP: 0.1058
• Reactive groups: 0

Topological Properties

• Globularity: 0.238015
• Sterimol/B1: 2.21221
• Sterimol/B2: 3.25116
• Sterimol/B3: 3.60703
• Sterimol/B4: 5.71388
• Sterimol/L: 10.0358

Surface and Volume Properties

• Accessible surface: 338.758
• Positive charged surface: 251.905
• Negative charged surface: 86.8529
• Volume: 158.75
• Hydrophobic surface: 203.846
• Hydrophilic surface: 134.912

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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