PUBCHEM-ZINC02004455

MMsINC code: MMs02845214

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: OCC(N1CCNCC1)C
• InChI: InChI=1/C7H16N2O/c1-7(6-10)9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=56.0262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: 0.47112
• SlogP: -0.7276
• Reactive groups: 0

Topological Properties

• Globularity: 0.180012
• Sterimol/B1: 2.3327
• Sterimol/B2: 3.08432
• Sterimol/B3: 3.1212
• Sterimol/B4: 5.26794
• Sterimol/L: 9.52471

Surface and Volume Properties

• Accessible surface: 338.873
• Positive charged surface: 297.384
• Negative charged surface: 41.489
• Volume: 154.75
• Hydrophobic surface: 245.2
• Hydrophilic surface: 93.673

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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