PUBCHEM-ZINC03786627

MMsINC code: MMs03076165

• Type: Ionized
• Formula: C₇H₁₈N₂+2
• SMILES: [NH2+]1CCCCC1CC[NH3+]
• InChI: InChI=1/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2/p+2/t7-/m1/s1

Potential Energy
Epot(MMFF94)=20.1697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.04402
• SlogP: -1.2657
• Reactive groups: 0

Topological Properties

• Globularity: 0.103421
• Sterimol/B1: 2.66308
• Sterimol/B2: 2.7146
• Sterimol/B3: 3.1245
• Sterimol/B4: 4.89423
• Sterimol/L: 11.2317

Surface and Volume Properties

• Accessible surface: 348.158
• Positive charged surface: 324.507
• Negative charged surface: 23.6509
• Volume: 153.875
• Hydrophobic surface: 233.619
• Hydrophilic surface: 114.539

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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