OAKWOOD-ZINC00025204

MMsINC code: MMs02542620

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: O1CCN(CC1)CC(N)C
• InChI: InChI=1/C7H16N2O/c1-7(8)6-9-2-4-10-5-3-9/h7H,2-6,8H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=39.1339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: 0.20152
• SlogP: -0.3342
• Reactive groups: 0

Topological Properties

• Globularity: 0.179289
• Sterimol/B1: 2.95021
• Sterimol/B2: 3.39269
• Sterimol/B3: 3.86921
• Sterimol/B4: 3.95826
• Sterimol/L: 10.5814

Surface and Volume Properties

• Accessible surface: 349.25
• Positive charged surface: 302.503
• Negative charged surface: 46.7473
• Volume: 156
• Hydrophobic surface: 263.481
• Hydrophilic surface: 85.769

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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