PUBCHEM-ZINC06363627

MMsINC code: MMs03687814

• Type: Ionized
• Formula: C₇H₁₈N₂O+2
• SMILES: O=C(C([NH3+])CCCC[NH3+])C
• InChI: InChI=1/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/p+2/t7-/m0/s1

Potential Energy
Epot(MMFF94)=21.7836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.234 g/mol
• logS: 0.1315
• SlogP: -1.4019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661175
• Sterimol/B1: 2.08581
• Sterimol/B2: 2.77726
• Sterimol/B3: 2.92857
• Sterimol/B4: 5.53456
• Sterimol/L: 12.4384

Surface and Volume Properties

• Accessible surface: 383.314
• Positive charged surface: 322.071
• Negative charged surface: 61.2423
• Volume: 167.25
• Hydrophobic surface: 204.878
• Hydrophilic surface: 178.436

Pharmacophoric Properties

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