PUBCHEM-ZINC05997816

MMsINC code: MMs03481839

• Type: Ionized
• Formula: C₇H₂₀N₂O+2
• SMILES: O(CCC[NH2+]CCC[NH3+])C
• InChI: InChI=1/C7H18N2O/c1-10-7-3-6-9-5-2-4-8/h9H,2-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=18.8171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.25 g/mol
• logS: 0.45376
• SlogP: -1.7817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328089
• Sterimol/B1: 2.3813
• Sterimol/B2: 2.38663
• Sterimol/B3: 2.46717
• Sterimol/B4: 2.84636
• Sterimol/L: 15.4342

Surface and Volume Properties

• Accessible surface: 412.577
• Positive charged surface: 394.882
• Negative charged surface: 17.6945
• Volume: 175.375
• Hydrophobic surface: 285.73
• Hydrophilic surface: 126.847

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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